Mrv1652304272018112D          

 10 10  0  0  0  0            999 V2000
   -1.0154    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444    0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    0.7470    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  1  0  0  0  0
  9 10  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB031233

> <DATABASE_NAME>
foodb

> <SMILES>
OCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2

> <INCHI_KEY>
YCCILVSKPBXVIP-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.1638

> <EXACT_MASS>
138.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.852126354348522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-hydroxyethyl)phenol

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.1909919319999998

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.974912510505817

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.20403264247904

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4009234189336803

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
39.60980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyrosol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB031233

> <GENERIC_NAME>
tyrosol

$$$$