2-nitro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]aniline
Formula:C15H12N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-nitro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]aniline is a drug-like molecule.
| MolName | 2-nitro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]aniline |
| MolecularFormula | C15H12N4O4 |
| Smiles | [O-][N+](c1c(/C=C/C=N\Nc(cccc2)c2[N+]([O-])=O)cccc1)=O |
| InChI | InChI=1S/C15H12N4O4/c20-18(21)14-9-3-1-6-12(14)7-5-11-16-17-13-8-2-4-10-15(13)19(22)23/h1-11,17H |
| InChIK | XFHLQFNDOBQHNY-UHFFFAOYSA-N |
| TotalMolweight | 312.284 |
| Molweight | 312.284 |
| MonoisotopicMass | 312.085856 |
| CLogP | 3.016 |
| CLogS | -4.361 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 243.08 |
| Relative PSA | 0.34478 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -3.085 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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