Mrv0541 02241210462D          

 23 24  0  0  0  0            999 V2000
    1.4398    2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    2.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    0.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    0.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -0.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032282

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(\C=C/C(=O)NC2=C(C=CC=C2)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NO5/c1-23-15-10-11(6-8-14(15)19)7-9-16(20)18-13-5-3-2-4-12(13)17(21)22/h2-10,19H,1H3,(H,18,20)(H,21,22)/b9-7-

> <INCHI_KEY>
FSKJPXSYWQUVGO-CLFYSBASSA-N

> <FORMULA>
C17H15NO5

> <MOLECULAR_WEIGHT>
313.3047

> <EXACT_MASS>
313.095022595

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.958614953524958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.416734478333332

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.887085422259442

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.55284001361007

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0497187568321467

> <JCHEM_POLAR_SURFACE_AREA>
95.85999999999999

> <JCHEM_REFRACTIVITY>
87.03749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Avenanthramide E

> <CAS>
93755-77-2

> <SYNONYMS>
(Z)-Avenanthramide E

$$$$