Mrv1652304272018352D
10 11 0 0 0 0 999 V2000
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7182 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9645 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6320 0.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7930 2.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 6 2 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 2 0 0 0 0
M END
> <DATABASE_ID>
CDB005583
> <DATABASE_NAME>
CDB
> <SMILES>
O=C1CNC2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-4,9H,5H2
> <INCHI_KEY>
LIRDJALZRPAZOR-UHFFFAOYSA-N
> <FORMULA>
C8H7NO
> <MOLECULAR_WEIGHT>
133.15
> <EXACT_MASS>
133.052763849
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
13.612561731678344
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,3-dihydro-1H-indol-3-one
> <ALOGPS_LOGP>
1.47
> <JCHEM_LOGP>
1.3550004846666663
> <ALOGPS_LOGS>
-1.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.4666092526049
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.540549594276387
> <JCHEM_PKA_STRONGEST_BASIC>
0.7748336274669954
> <JCHEM_POLAR_SURFACE_AREA>
29.1
> <JCHEM_REFRACTIVITY>
40.095499999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.38e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
indolin-3-one
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005583
> <GENERIC_NAME>
1-azaindan2-one
$$$$