N-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
Formula:C21H15N3O3BrF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is not a drug-like molecule.
| MolName | N-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline |
| MolecularFormula | C21H15N3O3BrF3 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1N/N=C\c(cccc1)c1OCc(cc1)ccc1Br)=O |
| InChI | InChI=1S/C21H15BrF3N3O3/c22-17-8-5-14(6-9-17)13-31-20-4-2-1-3-15(20)12-26-27-18-10-7-16(21(23,24)25)11-19(18)28(29)30/h1-12,27H,13H2 |
| InChIK | WBMQSZWTXSXOKZ-UHFFFAOYSA-N |
| TotalMolweight | 494.266 |
| Molweight | 494.266 |
| MonoisotopicMass | 493.024887 |
| CLogP | 6.8409 |
| CLogS | -6.562 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 324.52 |
| Relative PSA | 0.19533 |
| PolarSurfaceArea | 79.44 |
| Druglikeness | -12.56 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline | 2 - N-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
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