3-(benzotriazol-1-yl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide
Formula:C16H13N5OCl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
3-(benzotriazol-1-yl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide is a drug-like molecule.
| MolName | 3-(benzotriazol-1-yl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide |
| MolecularFormula | C16H13N5OCl2 |
| Smiles | O=C(CCn1nnc2c1cccc2)N/N=C\c(c(Cl)ccc1)c1Cl |
| InChI | InChI=1S/C16H13Cl2N5O/c17-12-4-3-5-13(18)11(12)10-19-21-16(24)8-9-23-15-7-2-1-6-14(15)20-22-23/h1-7,10H,8-9H2,(H,21,24) |
| InChIK | IUXJDVWBNNQRJG-UHFFFAOYSA-N |
| TotalMolweight | 362.219 |
| Molweight | 362.219 |
| MonoisotopicMass | 361.049714 |
| CLogP | 3.5099 |
| CLogS | -5.082 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 266.67 |
| Relative PSA | 0.24307 |
| PolarSurfaceArea | 72.17 |
| Druglikeness | 1.3082 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - 3-(benzotriazol-1-yl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide | 2 - 3-(benzotriazol-1-yl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off