Mrv2104 09282320012D
12 13 0 0 0 0 999 V2000
1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 -1.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 0.0165 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 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
4 9 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
M END
> <DATABASE_ID>
NP0331896
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC(=O)C1CC2=CC=CC=C2N1
> <INCHI_IDENTIFIER>
InChI=1/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)
> <INCHI_KEY>
QNRXNRGSOJZINA-UHFFFAOYNA-N
> <FORMULA>
C9H9NO2
> <MOLECULAR_WEIGHT>
163.176
> <EXACT_MASS>
163.063328534
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
16.526146333962757
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2,3-dihydro-1H-indole-2-carboxylic acid
> <JCHEM_LOGP>
0.674087922158063
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.37218622553429
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3272881569015986
> <JCHEM_PKA_STRONGEST_BASIC>
4.713584145027506
> <JCHEM_POLAR_SURFACE_AREA>
49.33
> <JCHEM_REFRACTIVITY>
45.39130000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydro-1H-indole-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$