N-[(Z)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4-nitroaniline
Formula:C19H11N3O3F6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4-nitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4-nitroaniline |
| MolecularFormula | C19H11N3O3F6 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)=O |
| InChI | InChI=1S/C19H11F6N3O3/c20-18(21,22)12-7-11(8-13(9-12)19(23,24)25)17-6-5-16(31-17)10-26-27-14-1-3-15(4-2-14)28(29)30/h1-10,27H |
| InChIK | VVOWAHOVWWCWRD-UHFFFAOYSA-N |
| TotalMolweight | 443.302 |
| Molweight | 443.302 |
| MonoisotopicMass | 443.07046 |
| CLogP | 6.5548 |
| CLogS | -6.625 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 301.28 |
| Relative PSA | 0.22404 |
| PolarSurfaceArea | 83.35 |
| Druglikeness | -7.9651 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 10 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4-nitroaniline | 2 - N-[(Z)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4-nitroaniline
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