N-[(Z)-[5-[2-bromo-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4-nitroaniline
Formula:C18H11N3O3BrF3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-[2-bromo-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4-nitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-[5-[2-bromo-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4-nitroaniline |
| MolecularFormula | C18H11N3O3BrF3 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c1ccc(-c(cc(C(F)(F)F)cc2)c2Br)o1)=O |
| InChI | InChI=1S/C18H11BrF3N3O3/c19-16-7-1-11(18(20,21)22)9-15(16)17-8-6-14(28-17)10-23-24-12-2-4-13(5-3-12)25(26)27/h1-10,24H |
| InChIK | QYSKFAPVGZIBRK-UHFFFAOYSA-N |
| TotalMolweight | 454.201 |
| Molweight | 454.201 |
| MonoisotopicMass | 452.993587 |
| CLogP | 6.4317 |
| CLogS | -6.681 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 290.45 |
| Relative PSA | 0.2324 |
| PolarSurfaceArea | 83.35 |
| Druglikeness | -9.7551 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-[2-bromo-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4-nitroaniline | 2 - N-[(Z)-[5-[2-bromo-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4-nitroaniline
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