Mrv0541 02241223222D          

 14 14  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  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
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01691

> <DATABASE_NAME>
YMDB

> <SMILES>
CCC1=C(OC)C(O)=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-3-6-7(10(12)13)4-5-8(11)9(6)14-2/h4-5,11H,3H2,1-2H3,(H,12,13)

> <INCHI_KEY>
ULKIVNGMBPJKRW-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.1999

> <EXACT_MASS>
196.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.584088824407434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyl-4-hydroxy-3-methoxybenzoic acid

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.1275821909999992

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.252511481830819

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.028754646120483

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8983511277159915

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
51.400500000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-4-hydroxy-3-methoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01691

> <GENERIC_NAME>
Ethylvanillate

> <SYNONYMS>
3-Methoxy-4-hydroxybenzoic acid, ethyl ester; 4-Hydroxy-3-methoxybenzoic acid ethyl ester; Benzoic acid, 4-hydroxy-3-methoxy-, ethyl ester; Ethyl 4-hydroxy-3-methoxybenzoate; Ethyl vanillate; m-Anisic acid, 4-hydroxy-, ethyl ester; Vanillic acid, ethyl ester

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