N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitroaniline
Formula:C14H11N3O3F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitroaniline |
| MolecularFormula | C14H11N3O3F2 |
| Smiles | [O-][N+](c1cccc(N/N=C\c(cc2)ccc2OC(F)F)c1)=O |
| InChI | InChI=1S/C14H11F2N3O3/c15-14(16)22-13-6-4-10(5-7-13)9-17-18-11-2-1-3-12(8-11)19(20)21/h1-9,14,18H |
| InChIK | GQKIMSMPVOZJHE-UHFFFAOYSA-N |
| TotalMolweight | 307.255 |
| Molweight | 307.255 |
| MonoisotopicMass | 307.076848 |
| CLogP | 4.0887 |
| CLogS | -4.231 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 228.11 |
| Relative PSA | 0.27789 |
| PolarSurfaceArea | 79.44 |
| Druglikeness | -5.975 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitroaniline | 2 - N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitroaniline
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