N-[(Z)-anthracen-9-ylmethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
Formula:C22H14N3O2F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-anthracen-9-ylmethylideneamino]-2-nitro-4-(trifluoromethyl)aniline is not a drug-like molecule.
| MolName | N-[(Z)-anthracen-9-ylmethylideneamino]-2-nitro-4-(trifluoromethyl)aniline |
| MolecularFormula | C22H14N3O2F3 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1N/N=C\c1c(cccc2)c2cc2ccccc12)=O |
| InChI | InChI=1S/C22H14F3N3O2/c23-22(24,25)16-9-10-20(21(12-16)28(29)30)27-26-13-19-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)19/h1-13,27H |
| InChIK | AMZIMPFSBXCNIL-UHFFFAOYSA-N |
| TotalMolweight | 409.366 |
| Molweight | 409.366 |
| MonoisotopicMass | 409.103811 |
| CLogP | 7.1564 |
| CLogS | -7.599 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 291.57 |
| Relative PSA | 0.18311 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -10.322 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Symmetricatoms | 8 |
| AcidicOxygens | 1 |
| StereoCon |
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