N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
Formula:C13H8N5O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C13H8N5O6Cl |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c(cc1)cc([N+]([O-])=O)c1Cl)=O |
| InChI | InChI=1S/C13H8ClN5O6/c14-10-3-1-8(5-12(10)18(22)23)7-15-16-11-4-2-9(17(20)21)6-13(11)19(24)25/h1-7,16H |
| InChIK | ZNRTVMJSCJGMGD-UHFFFAOYSA-N |
| TotalMolweight | 365.689 |
| Molweight | 365.689 |
| MonoisotopicMass | 365.016312 |
| CLogP | 2.6821 |
| CLogS | -5.265 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 255.67 |
| Relative PSA | 0.44679 |
| PolarSurfaceArea | 161.85 |
| Druglikeness | -3.1042 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 3 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline | 2 - N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off