Mrv2104 01122322432D
12 13 0 0 0 0 999 V2000
-3.2366 1.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2366 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5221 0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5221 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7376 0.3592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 1.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 2.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6977 2.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 1.9687 0.0000 N 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
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
8 9 2 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 3 0 0 0 0
7 8 1 0 0 0 0
5 7 1 0 0 0 0
M END
> <DATABASE_ID>
PHUB003042
> <DATABASE_NAME>
phytohub
> <SMILES>
N#CCC1=CNC2=C1C=CC=C2
> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
> <INCHI_KEY>
DMCPFOBLJMLSNX-UHFFFAOYSA-N
> <FORMULA>
C10H8N2
> <MOLECULAR_WEIGHT>
156.188
> <EXACT_MASS>
156.068748266
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8175227345258568e-14
> <JCHEM_AVERAGE_POLARIZABILITY>
16.745125362254907
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(1H-indol-3-yl)acetonitrile
> <JCHEM_LOGP>
1.7677049649999999
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NEUTRAL_CHARGE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
17.139285885698733
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.74070414142437
> <JCHEM_POLAR_SURFACE_AREA>
39.58
> <JCHEM_REFRACTIVITY>
47.43140000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
indole-3-acetonitrile
> <JCHEM_VEBER_RULE>
1
$$$$