Mrv0541 02241221192D          

 21 22  0  0  0  0            999 V2000
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   -4.0439   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -1.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022978

> <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-JXMROGBWSA-N

> <FORMULA>
C16H13NO4

> <MOLECULAR_WEIGHT>
283.2787

> <EXACT_MASS>
283.084457909

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.163824016927453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-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>
86.63000000000001

> <JCHEM_REFRACTIVITY>
80.57430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Avenanthramide 1p

> <CAS>
115610-36-1

$$$$