Mrv1572004161622312D          

 11 10  0  0  0  0            999 V2000
    2.6664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  3  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002140

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+

> <INCHI_KEY>
ZEHYJZXQEQOSON-AATRIKPKSA-N

> <FORMULA>
C7H9ClO

> <MOLECULAR_WEIGHT>
144.6

> <EXACT_MASS>
144.0341926

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.764712615926422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-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>
ethchlorvynol

> <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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