Mrv1652306141922352D          

 13 13  0  0  0  0            999 V2000
    1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2061    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002040

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+

> <INCHI_KEY>
AFDXODALSZRGIH-QPJJXVBHSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.1846

> <EXACT_MASS>
178.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.34403874731484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.978414994333333

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.109550179068184

> <JCHEM_PKA_STRONGEST_BASIC>
-4.823943867272176

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
49.523100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-methoxy-cinnamic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002040

> <GENERIC_NAME>
4-Methoxycinnamic acid

> <SYNONYMS>
(E)-3-(4-Methoxyphenyl)acrylate; (E)-3-(4-Methoxyphenyl)acrylic acid; 3-(4-Methoxy-phenyl)-acrylate; 3-(4-Methoxy-phenyl)-acrylic acid; 3-(4-methoxyphenyl)-2-Propenoate; 3-(4-methoxyphenyl)-2-Propenoic acid; 4-Methoxy cinnamate; 4-Methoxy cinnamic acid; 4-Methoxycinnamate; 4-methoxycinnamic acid; O-Methyl-p-coumarate; O-Methyl-p-coumaric acid; P-hydroxy Methyl Cinnamate; P-Methoxy ciannamate; P-Methoxy ciannamic acid; p-Methoxycinnamate; p-Methoxycinnamic acid; para-methoxycinnamate; para-methoxycinnamic acid; trans-4-Methoxycinnamate; trans-4-Methoxycinnamic acid

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