Temporary LOTUS id | LTS0164681 |
Name | O-tolunitrile |
Canonical SMILES | Cc1ccccc1C#N |
2D SMILES | Cc1ccccc1C#N |
IUPAC name | 2-methylbenzonitrile |
InChI | InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3 |
InChIKey | NWPNXBQSRGKSJB-UHFFFAOYSA-N |
Deep SMILES | could not be computed |
Murcko Framework | c1ccccc1 |
Pathway | Superclass | Class |
- | - | - |
Total atom number | 16 |
Heavy atom number | 9 |
Bond count | 9 |
Number of carbons | 8 |
Minimal number of rings | 1 |
Maximal number of rings | 1 |
NP-likeness score | 0.64 |
Alogp | 2.2 |
Alogp2 | 4.82 |
Apol | 19.8476 |
Bpol | 8.3124 |
EccentricConnectivityIndexDescriptor | 67 |
FmfDescriptor | 0.6667 |
Fsp3 | 0.125 |
FragmentComplexityDescriptor | 184.01 |
PetitjeanNumber | 0.4 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 86 |
Xlogp | 2.182 |
ZagrebIndex | 40 |
TopoPSA | 23.79 |