N-cyano-N'-(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2-(3,4-dichlorophenyl)ethanimidamide
Formula:C20H17N5Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-cyano-N'-(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2-(3,4-dichlorophenyl)ethanimidamide is a drug-like molecule.
| MolName | N-cyano-N'-(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2-(3,4-dichlorophenyl)ethanimidamide |
| MolecularFormula | C20H17N5Cl2 |
| Smiles | N#Cc1cc(CCCCC2)c2nc1/N=C(/Cc(cc1)cc(Cl)c1Cl)\NC#N |
| InChI | InChI=1S/C20H17Cl2N5/c21-16-7-6-13(8-17(16)22)9-19(25-12-24)27-20-15(11-23)10-14-4-2-1-3-5-18(14)26-20/h6-8,10H,1-5,9H2,(H,25,26,27) |
| InChIK | VJLCELJAUPLOIK-UHFFFAOYSA-N |
| TotalMolweight | 398.296 |
| Molweight | 398.296 |
| MonoisotopicMass | 397.086099 |
| CLogP | 4.1513 |
| CLogS | -6.499 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 309.53 |
| Relative PSA | 0.19727 |
| PolarSurfaceArea | 84.86 |
| Druglikeness | -9.4396 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-cyano-N'-(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2-(3,4-dichlorophenyl)ethanimidamide | 2 - N-cyano-N'-(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2-(3,4-dichlorophenyl)ethanimidamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off