N-[(Z)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline
Formula:C17H11N4O5Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(Z)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C17H11N4O5Br |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c1ccc(-c2cccc(Br)c2)o1)=O |
| InChI | InChI=1S/C17H11BrN4O5/c18-12-3-1-2-11(8-12)17-7-5-14(27-17)10-19-20-15-6-4-13(21(23)24)9-16(15)22(25)26/h1-10,20H |
| InChIK | BPKPCBPPJZGWPX-UHFFFAOYSA-N |
| TotalMolweight | 431.201 |
| Molweight | 431.201 |
| MonoisotopicMass | 429.991282 |
| CLogP | 4.6618 |
| CLogS | -6.363 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 284.66 |
| Relative PSA | 0.34399 |
| PolarSurfaceArea | 129.17 |
| Druglikeness | -2.5651 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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