N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2,4-dinitroaniline
Formula:C15H11N4O4Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2,4-dinitroaniline |
| MolecularFormula | C15H11N4O4Br |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\C(\Br)=C\c1ccccc1)=O |
| InChI | InChI=1S/C15H11BrN4O4/c16-12(8-11-4-2-1-3-5-11)10-17-18-14-7-6-13(19(21)22)9-15(14)20(23)24/h1-10,18H |
| InChIK | RVLRHGCXCBZYRW-UHFFFAOYSA-N |
| TotalMolweight | 391.18 |
| Molweight | 391.18 |
| MonoisotopicMass | 389.996367 |
| CLogP | 3.6086 |
| CLogS | -5.194 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 259.92 |
| Relative PSA | 0.32245 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -8.1617 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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