Mrv2104 07152121002D          

 11 11  0  0  0  0            999 V2000
   -2.9687    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768    1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    1.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    2.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    2.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.4783    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  2  0  0  0  0
  9  4  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002105

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-2-3-7-4-5-8(10)9(11)6-7/h4-6,10-11H,2-3H2,1H3

> <INCHI_KEY>
SCTPZNJTGOGSQD-UHFFFAOYSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.193

> <EXACT_MASS>
152.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.047075375410606e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
16.837276964382276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-propylbenzene-1,2-diol

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.768673892

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.969203839804319

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.516357766282074

> <JCHEM_PKA_STRONGEST_BASIC>
-6.249008642788791

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
44.263000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-propylbenzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$