Mrv1572004191602342D          

 10 10  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
    0.0000   -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
    0.0000    0.8250    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
    0.7145    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
    0.7145   -2.0625    0.0000 N   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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  3  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009108

> <DATABASE_NAME>
chemdb

> <SMILES>
O=CC1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H

> <INCHI_KEY>
WZWIQYMTQZCSKI-UHFFFAOYSA-N

> <FORMULA>
C8H5NO

> <MOLECULAR_WEIGHT>
131.134

> <EXACT_MASS>
131.037113785

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.040380917970094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-formylbenzonitrile

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.5418443490000002

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.117936961187892

> <JCHEM_POLAR_SURFACE_AREA>
40.86

> <JCHEM_REFRACTIVITY>
38.363600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzonitrile, 4-formyl-

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Chlorobenzaldehyde

> <CAS>
104-88-1

> <SYNONYMS>
Benzaldehyde, 4-chloro-

$$$$