Mrv0541 02241214562D
8 7 0 0 0 0 999 V2000
-0.3292 -1.4434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3292 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3292 1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303164
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCC#N
> <INCHI_IDENTIFIER>
InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
> <INCHI_KEY>
SDAXRHHPNYTELL-UHFFFAOYSA-N
> <FORMULA>
C7H13N
> <MOLECULAR_WEIGHT>
111.1848
> <EXACT_MASS>
111.104799421
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
14.203250245592367
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
heptanenitrile
> <ALOGPS_LOGP>
2.20
> <JCHEM_LOGP>
2.3134136593333334
> <ALOGPS_LOGS>
-1.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
23.79
> <JCHEM_REFRACTIVITY>
34.6539
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.00e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
heptanenitrile
> <JCHEM_VEBER_RULE>
1
$$$$