Mrv1652306031608512D          

 11 11  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  4 10  1  4  0  0  0
 11  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045135

> <DATABASE_NAME>
chemdb

> <SMILES>
OC=C1CCCC(C=O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H9ClO2/c9-8-6(4-10)2-1-3-7(8)5-11/h4-5,10H,1-3H2

> <INCHI_KEY>
JWUQFQYYMGMPKE-UHFFFAOYSA-N

> <FORMULA>
C8H9ClO2

> <MOLECULAR_WEIGHT>
172.61

> <EXACT_MASS>
172.0291072

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.561494636489254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-3-(hydroxymethylidene)cyclohex-1-ene-1-carbaldehyde

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.1676518650000003

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.497460206724042

> <JCHEM_PKA_STRONGEST_BASIC>
-5.701351272994396

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
44.8164

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-3-(hydroxymethylidene)cyclohex-1-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-chloro-3-(hydroxymethylene)cyclohex-1-ene-1-carbaldehyde

> <CAS>
61010-04-6

$$$$