N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-nitroaniline
Formula:C17H12N3O3Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-nitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-nitroaniline |
| MolecularFormula | C17H12N3O3Br |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c1ccc(-c(cc2)ccc2Br)o1)=O |
| InChI | InChI=1S/C17H12BrN3O3/c18-13-3-1-12(2-4-13)17-10-9-16(24-17)11-19-20-14-5-7-15(8-6-14)21(22)23/h1-11,20H |
| InChIK | MLIAGQPVEVYXHG-UHFFFAOYSA-N |
| TotalMolweight | 386.204 |
| Molweight | 386.204 |
| MonoisotopicMass | 385.006203 |
| CLogP | 5.5834 |
| CLogS | -5.903 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 260.99 |
| Relative PSA | 0.25863 |
| PolarSurfaceArea | 83.35 |
| Druglikeness | -2.5651 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.70833 |
| 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 | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-nitroaniline | 2 - N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-nitroaniline
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