Mrv2104 06072104202D          

 11 11  0  0  0  0            999 V2000
   -1.0489    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488    1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    0.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    2.0644    0.0000 O   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
  6  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000233

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+

> <INCHI_KEY>
PTNLHDGQWUGONS-OWOJBTEDSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.177

> <EXACT_MASS>
150.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0030799695310181575

> <JCHEM_AVERAGE_POLARIZABILITY>
16.34932935620226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-3-hydroxyprop-1-en-1-yl]phenol

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.5122464003333331

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.623603279860344

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.510114196257495

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5262025042442593

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
45.1734

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-coumaryl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$