Mrv2104 02202312212D          

 15 15  0  0  0  0            999 V2000
   -1.4289    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002451

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OC)C=C(CCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)

> <INCHI_KEY>
LHHKQWQTBCTDQM-UHFFFAOYSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.229

> <EXACT_MASS>
210.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.8510235331433154e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
21.93518273200865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dimethoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.7402202390000001

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.05127548403869

> <JCHEM_PKA_STRONGEST_BASIC>
-4.592337728059554

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
54.89300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dimethoxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$