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
> <DRUGBANK_ID>
DB00189

> <DRUG_GROUPS>
illicit; approved

> <GENERIC_NAME>
Ethchlorvynol

> <SYNONYMS>
Aethyl-chlorvynol; Etchlorvinolo; Ethchlorovynol; Ethchlorvinol; Ethchlorvinyl; Ethclorvynol; Ethochlorvynol; Ethychlorvynol

> <BRANDS>
Alvinol; Arvynol; Normonson; Normosan; Normoson; Nostel; Nromoson; Placidil; Placidyl; Roeridorm; Serenesil; Serenil; Serensil; Serensiloline

> <CHEMICAL_FORMULA>
C7H9ClO

> <MOLECULAR_WEIGHT>
144.599

> <EXACT_MASS>
144.034192617

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

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

> <INCHI_KEY>
InChIKey=ZEHYJZXQEQOSON-AATRIKPKSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.62

> <ALOGPS_LOGS>
-3

> <JCHEM_POLARIZABILITY>
14.77

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.64

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

$$$$