Mrv1652306031609422D          

 12 12  0  0  0  0            999 V2000
   -0.7145    3.7125    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
    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
    0.0000    3.3000    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    2.4750    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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  4  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045800

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12)

> <INCHI_KEY>
NXHFPNVCAZMTSG-UHFFFAOYSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.192

> <EXACT_MASS>
165.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.388863680965585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-N-phenylpropanimidic acid

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.68992905

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.699339215154055

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.747473144698536

> <JCHEM_PKA_STRONGEST_BASIC>
0.5173652576541917

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
47.8722

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-phenylpropanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Hydroxy-N-phenylpropanamide

> <CAS>
6252-10-4

$$$$