Mrv1652304272018462D          

 11 11  0  0  0  0            999 V2000
   -3.3000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  3  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005692

> <DATABASE_NAME>
CDB

> <SMILES>
OC(C=C)=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO/c1-2-9(11)10-8-6-4-3-5-7-8/h2-7H,1H2,(H,10,11)

> <INCHI_KEY>
BPCNEKWROYSOLT-UHFFFAOYSA-N

> <FORMULA>
C9H9NO

> <MOLECULAR_WEIGHT>
147.177

> <EXACT_MASS>
147.068413914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.967364860939037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-phenylprop-2-enimidic acid

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.5823164557976188

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0372911434498873

> <JCHEM_PKA_STRONGEST_BASIC>
15.00000000098217

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
46.3238

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-phenylprop-2-enimidic acid

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005692

> <GENERIC_NAME>
N-Phenylacrylamide

$$$$