N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
Formula:C17H10N4O2ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is not a drug-like molecule.
| MolName | N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline |
| MolecularFormula | C17H10N4O2ClF3 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1N/N=C\c1cc2ccccc2nc1Cl)=O |
| InChI | InChI=1S/C17H10ClF3N4O2/c18-16-11(7-10-3-1-2-4-13(10)23-16)9-22-24-14-6-5-12(17(19,20)21)8-15(14)25(26)27/h1-9,24H |
| InChIK | MVWVGOZEZCAFDI-UHFFFAOYSA-N |
| TotalMolweight | 394.739 |
| Molweight | 394.739 |
| MonoisotopicMass | 394.044437 |
| CLogP | 5.787 |
| CLogS | -5.592 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 271.15 |
| Relative PSA | 0.23736 |
| PolarSurfaceArea | 83.1 |
| Druglikeness | -10.294 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline | 2 - N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off