Mrv0541 02241201522D          

 17 17  0  0  0  0            999 V2000
   12.1453   -7.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1453   -8.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4308   -7.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4308   -8.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7163   -7.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7163   -8.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -8.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5742   -8.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4308   -9.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1453  -10.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019   -8.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019   -9.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -7.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5742   -7.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2888   -7.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0032   -7.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2888   -6.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  2  7  1  0  0  0  0
 10  9  1  0  0  0  0
  4  9  1  0  0  0  0
 12 11  1  0  0  0  0
  6 11  1  0  0  0  0
 13  1  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011721

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=CC=C(\C=C\C(O)=O)C(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O5/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b7-5+

> <INCHI_KEY>
ZYOPDNLIHHFGEC-FNORWQNLSA-N

> <FORMULA>
C12H14O5

> <MOLECULAR_WEIGHT>
238.2366

> <EXACT_MASS>
238.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.164069659006476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.6630724629999993

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7233652357846596

> <JCHEM_PKA_STRONGEST_BASIC>
-4.450388100499459

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
62.4495

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011721

> <GENERIC_NAME>
Trans-2, 3, 4-Trimethoxycinnamate

$$$$