Mrv1652303202019012D
11 11 0 0 0 0 999 V2000
0.3573 -1.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 -0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3560 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0706 -0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7852 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7852 0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0706 1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3560 0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 1.2369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0720 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7852 -0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 10 1 0 0 0 0
3 4 2 0 0 0 0
3 8 1 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
7 8 2 0 0 0 0
8 9 1 0 0 0 0
10 11 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000635
> <DATABASE_NAME>
CDB
> <SMILES>
COC(=O)C1=CC=CC=C1N
> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3
> <INCHI_KEY>
VAMXMNNIEUEQDV-UHFFFAOYSA-N
> <FORMULA>
C8H9NO2
> <MOLECULAR_WEIGHT>
151.1626
> <EXACT_MASS>
151.063328537
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
15.221714344803988
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 2-aminobenzoate
> <ALOGPS_LOGP>
1.60
> <JCHEM_LOGP>
1.7977968260000001
> <ALOGPS_LOGS>
-1.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.404528195387766
> <JCHEM_PKA_STRONGEST_BASIC>
2.122186885345067
> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001
> <JCHEM_REFRACTIVITY>
42.7837
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.07e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl anthranilate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000635
> <GENERIC_NAME>
Methyl anthranilate
$$$$