1086
  Mrv1652305271900032D          

 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
> <DATABASE_ID>
T3D2980

> <DATABASE_NAME>
t3db

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

> <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>
BLFLLBZGZJTVJG-UHFFFAOYSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.1891

> <EXACT_MASS>
165.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.458940489590255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-aminobenzoate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.5046047806666665

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.7762371036930076

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
47.532300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzocaine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2980

> <NAME>
Benzocaine

> <CAS>
94-09-7

> <SYNONYMS>
(p-(Ethoxycarbonyl)phenylamine; 4-(Ethoxycarbonyl)aniline; 4-(Ethoxycarbonyl)phenylamine; 4-Aminobenzoate; 4-Aminobenzoic acid; 4-Aminobenzoic acid ethyl ester; 4-Carbethoxyaniline; Aethoform; Amben ethyl ester; Americaine; Anacaine; Anaesthan-syngala; Anaesthesin; Anaesthin; Anbesol Baby; Anestezin; Anesthesin; Anesthesine; Anesthone; Baby Anbesol; Benzoak; Benzocaina; Benzocainum; Dermoplast; Diet Ayds; Ethoform; Ethyl 4-aminobenzoate; Ethyl 4-aminobenzoic acid; Ethyl aminobenzoate; Ethyl aminobenzoic acid; Ethyl p-aminobenzenecarboxylate; Ethyl p-aminobenzoate; Ethyl p-aminobenzoic acid; Ethyl p-aminophenylcarboxylate; Ethylester kyseliny p-aminobenzoove; Hurricaine; Identhesin; Keloform; Norcain; Norcaine; Ora-jel; Orabase-B; Orthesin; p-(Ethoxycarbonyl)aniline; p-Aminobenzoate; p-Aminobenzoic acid; p-Aminobenzoic acid ethyl ester; p-Carbethoxyaniline; p-Ethoxycarboxylic aniline; Parathesin; Parathesine; Slim Mint Gum; Solarcaine; Solu H; Topcaine

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Food Toxin; Anesthetic; Anesthetic, Local; Antipruritic; Metabolite; Household Toxin; Synthetic Compound

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