Mrv0541 09271209242D          
 
 20 21  0  0  0  0            999 V2000
    7.1362  -11.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1362  -12.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8507  -12.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5652  -12.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5652  -11.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8507  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073  -11.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073  -12.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218  -12.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8507   -9.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5552   -9.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2548   -9.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5554   -8.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9569   -9.5742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2549  -10.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6578   -9.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9570   -8.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6596   -8.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3592   -9.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3890

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)C(=O)C(C)OC1=CC=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3

> <INCHI_KEY>
WXZVAROIGSFCFJ-UHFFFAOYSA-N

> <FORMULA>
C17H21NO2

> <MOLECULAR_WEIGHT>
271.3541

> <EXACT_MASS>
271.157228921

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.80983162459873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl-2-(naphthalen-1-yloxy)propanamide

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.2058242846666674

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.296970274719087

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892486792663762

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
80.66270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-diethyl-2-(naphthalen-1-yloxy)propanamide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3890

> <NAME>
Napropamide

> <CAS>
15299-99-7

> <SYNONYMS>
Devrinol; N,N-Diethyl-2-(1-naphthalenyloxy)propanamide; N,N-Diethyl-2-(1-naphthalenyloxy)propionamide; N,N-Diethyl-2-(1-Naphthyloxy)propanamde; N,N-Diethyl-2-(1-naphthyloxy)propanamide; N,N-Diethyl-2-(1-naphthyloxy)propionamide; N,N-Diethyl-2-naphthyloxypropanamide; Waylay

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Herbicide; Synthetic Compound

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