Mrv0541 02241205012D          

 14 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
M  END
> <DATABASE_ID>
T3D1000

> <DATABASE_NAME>
t3db

> <SMILES>
Cl.CCCOC(=O)NCCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H20N2O2.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H

> <INCHI_KEY>
MKIMSXGUTQTKJU-UHFFFAOYSA-N

> <FORMULA>
C9H21ClN2O2

> <MOLECULAR_WEIGHT>
224.728

> <EXACT_MASS>
224.129155633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.436451478417432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl N-[3-(dimethylamino)propyl]carbamate hydrochloride

> <JCHEM_LOGP>
0.7706134846666659

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.180040520741166

> <JCHEM_PKA_STRONGEST_BASIC>
9.297824084525429

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
53.14330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
propamocarb hydrochloride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1000

> <NAME>
Propamocarb hydrochloride

> <CAS>
25606-41-1

> <SYNONYMS>
propyl [3-(dimethylamino)propyl]carbamate hydrochloride

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

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