Mrv2104 06072104342D          

 13 13  0  0  0  0            999 V2000
    3.3039    2.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    2.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    1.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    1.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    1.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461    1.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    1.2885    0.0000 O   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
  5  3  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001887

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
NITWSHWHQAQBAW-QPJJXVBHSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.187

> <EXACT_MASS>
178.062994182

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003977085099231778

> <JCHEM_AVERAGE_POLARIZABILITY>
18.613908279901587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.2117483276666663

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398704446238039

> <JCHEM_PKA_STRONGEST_BASIC>
-5.954730133757687

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
49.80990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$