Mrv1718006171818202D          

 14 14  0  0  0  0            999 V2000
    1.3913    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866    1.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    1.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -1.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    1.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    1.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
  3  4  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14084

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

> <INCHI_KEY>
QFOHBWFCKVYLES-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.454019023818127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
2.997056473

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500022310929065

> <JCHEM_PKA_STRONGEST_BASIC>
-6.064410804243821

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
53.93780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butylparaben

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14084

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Butylparaben

> <SYNONYMS>
Butyl 4-hydroxybenzoate; Butyl hydroxybenzoate; Butyl p-hydroxy benzoate; Butyl parahydroxybenzoate

> <PRODUCTS>
T.R.U.E. Test Thin-Layer Rapid Use Patch Test

$$$$