Mrv0541 04191212102D          

 10  9  0  0  0  0            999 V2000
    6.2861   -7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   -7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978   -7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4037   -7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1202   -7.7717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4035   -6.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3967   -6.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693   -6.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -7.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054   -5.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  4  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  7 10  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D2708

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C(Cl)=CC(O)(CC)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3

> <INCHI_KEY>
ZEHYJZXQEQOSON-UHFFFAOYSA-N

> <FORMULA>
C7H9ClO

> <MOLECULAR_WEIGHT>
144.599

> <EXACT_MASS>
144.034192617

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.766102172119936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-3-ethylpent-1-en-4-yn-3-ol

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.620819461

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.877910831568652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7270018022718725

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.6382

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etclorvinol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2708

> <NAME>
Ethchlorvynol

> <CAS>
113-18-8

> <SYNONYMS>
1-chloro-3-ethyl-1-penten-4-yn-3-ol; 1-Chloro-3-ethyl-pent-1-en-4-yn-3-ol; 3-(beta-chlorovinyl)-1-pentyn-3-ol; 3-(β-chlorovinyl)-1-pentyn-3-ol; Aethyl-chlorvynol; Arvynol; Etchlorvinolo; Ethchlorovynol; Ethchlorvinol; Ethchlorvinyl; Ethclorvynol; Ethochlorvynol; Ethychlorvynol; ethyl β-chlorovinyl ethynyl carbinol; Nostel; Placidyl; Roeridorm; Serenesil; β-chlorovinyl ethyl ethynyl carbinol

> <TYPES>
Organic Compound; Organochloride; Drug; Hypnotic and Sedative; Metabolite; Synthetic Compound

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