1086
  Mrv0541 02231215142D          

 12 12  0  0  0  0            999 V2000
    3.0791    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01086

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Benzocaine

> <SYNONYMS>
Ethyl Aminobenzoate; Ethyl P-Aminobenzoate; Ethyl P-Aminophenylcarboxylate; Ethylester Kyseliny P-Aminobenzoove; P-Aminobenzoic Acid, Ethyl Ester; P-Carbethoxyaniline; P-Ethoxycarboxylic Aniline

> <BRANDS>
Aethoform; Amben Ethyl Ester; Americaine; Anaesthan-Syngala; Anaesthesin; Anaesthin; Anestezin; Anesthesin; Anesthesine; Anesthone; Baby Anbesol; Dermoplast; Ethoform; Hurricaine; Identhesin; Keloform; Norcain; Norcaine; Ora-Jel; Orthesin; Parathesin; Parathesine; Solu H; Topcaine

> <CHEMICAL_FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.1891

> <EXACT_MASS>
165.078978601

> <IUPAC_NAME>
ethyl 4-aminobenzoate

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3

> <INCHI_KEY>
InChIKey=BLFLLBZGZJTVJG-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
2.2

> <JCHEM_LOGP>
1.5

> <ALOGPS_LOGS>
-1.8

> <JCHEM_POLARIZABILITY>
17.46

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
47.53

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
2.85e+00 g/l

$$$$