Mrv0541 02241212132D          

 22 23  0  0  0  0            999 V2000
   -4.3607    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  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 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  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
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  8 20  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022983

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
LLPIRWBXMYKFQM-SOFGYWHQSA-N

> <FORMULA>
C16H13NO5

> <MOLECULAR_WEIGHT>
299.2781

> <EXACT_MASS>
299.079372531

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.04709951857371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.270840422333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.21985744786933

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.552839278345897

> <JCHEM_PKA_STRONGEST_BASIC>
-2.050336879933771

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
82.55519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Avenanthramide 1c

$$$$