2,4-dinitro-N-[(Z)-3-phenylpropylideneamino]aniline
Formula:C15H14N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,4-dinitro-N-[(Z)-3-phenylpropylideneamino]aniline is a drug-like molecule.
| MolName | 2,4-dinitro-N-[(Z)-3-phenylpropylideneamino]aniline |
| MolecularFormula | C15H14N4O4 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\CCc1ccccc1)=O |
| InChI | InChI=1S/C15H14N4O4/c20-18(21)13-8-9-14(15(11-13)19(22)23)17-16-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-11,17H,4,7H2 |
| InChIK | VYACQSBKFHFBMC-UHFFFAOYSA-N |
| TotalMolweight | 314.3 |
| Molweight | 314.3 |
| MonoisotopicMass | 314.101506 |
| CLogP | 3.1393 |
| CLogS | -4.226 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 244.1 |
| Relative PSA | 0.34334 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -4.3413 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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