Mrv1652309272007302D          

 12 12  0  0  0  0            999 V2000
    6.7285   -6.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090   -5.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187   -6.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090   -6.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187   -7.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -6.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090   -7.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -7.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4591   -6.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1725   -6.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250   -5.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856   -6.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001028

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3

> <INCHI_KEY>
GYCKQBWUSACYIF-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.814798029269195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.6799654129999997

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.719866888350952

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287609642358409

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
44.81280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl salicylate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001028

> <GENERIC_NAME>
Ethyl salicylate

$$$$