Mrv0541 02241210562D          

 21 22  0  0  0  0            999 V2000
    1.8144    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    0.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    0.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032281

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=C(NC(=O)\C=C/C2=CC=C(O)C=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-10,18H,(H,17,19)(H,20,21)/b10-7-

> <INCHI_KEY>
INBHLTYBRKASIZ-YFHOEESVSA-N

> <FORMULA>
C16H13NO4

> <MOLECULAR_WEIGHT>
283.2787

> <EXACT_MASS>
283.084457909

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.582734813629173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2Z)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.574405743999999

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.418418749304905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5528396369176254

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0496242909443296

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
80.5743

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2Z)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(E)-Avenanthramide D

$$$$