N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-2,4-dinitroaniline
Formula:C14H9N5O7F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-2,4-dinitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C14H9N5O7F2 |
| Smiles | [O-][N+](c(cc1)cc(/C=N\Nc(ccc([N+]([O-])=O)c2)c2[N+]([O-])=O)c1OC(F)F)=O |
| InChI | InChI=1S/C14H9F2N5O7/c15-14(16)28-13-4-2-9(19(22)23)5-8(13)7-17-18-11-3-1-10(20(24)25)6-12(11)21(26)27/h1-7,14,18H |
| InChIK | HTFZCYVKHQJOMT-UHFFFAOYSA-N |
| TotalMolweight | 397.249 |
| Molweight | 397.249 |
| MonoisotopicMass | 397.047006 |
| CLogP | 2.2455 |
| CLogS | -5.151 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 275.45 |
| Relative PSA | 0.45101 |
| PolarSurfaceArea | 171.08 |
| Druglikeness | -5.975 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 1 |
| AcidicOxygens | 3 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-2,4-dinitroaniline | 2 - N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-2,4-dinitroaniline
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off