Mrv0541 02241209362D          

 22 23  0  0  0  0            999 V2000
   -0.9577   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197   -0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197   -1.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679   -0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    0.6903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    0.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    1.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188    0.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  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
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034613

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=CC=C(O)C=C1NC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-9-12(19)6-7-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/b8-3+

> <INCHI_KEY>
QSUPRDNLJSCNSD-FPYGCLRLSA-N

> <FORMULA>
C16H13NO5

> <MOLECULAR_WEIGHT>
299.2781

> <EXACT_MASS>
299.079372531

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.131771567345282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.270840422333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.1347141665566

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8676094682430957

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0678104439102696

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
82.5552

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Avenanthramide G

$$$$