N-[(Z)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-2-nitroaniline
Formula:C17H12N3O3F
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-2-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-2-nitroaniline |
| MolecularFormula | C17H12N3O3F |
| Smiles | [O-][N+](c(cccc1)c1N/N=C\c1ccc(-c(cc2)ccc2F)o1)=O |
| InChI | InChI=1S/C17H12FN3O3/c18-13-7-5-12(6-8-13)17-10-9-14(24-17)11-19-20-15-3-1-2-4-16(15)21(22)23/h1-11,20H |
| InChIK | MHWZWXHSDYLEQI-UHFFFAOYSA-N |
| TotalMolweight | 325.298 |
| Molweight | 325.298 |
| MonoisotopicMass | 325.08627 |
| CLogP | 4.959 |
| CLogS | -5.383 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 248.71 |
| Relative PSA | 0.2714 |
| PolarSurfaceArea | 83.35 |
| Druglikeness | -2.1151 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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