(E)-3-anilino-2-nitroprop-2-enal
Formula:C9H8N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-anilino-2-nitroprop-2-enal is a drug-like molecule.
| MolName | (E)-3-anilino-2-nitroprop-2-enal |
| MolecularFormula | C9H8N2O3 |
| Smiles | [O-][N+](/C(/C=O)=C/Nc1ccccc1)=O |
| InChI | InChI=1S/C9H8N2O3/c12-7-9(11(13)14)6-10-8-4-2-1-3-5-8/h1-7,10H |
| InChIK | KTPZGFSAFLCAAJ-UHFFFAOYSA-N |
| TotalMolweight | 192.174 |
| Molweight | 192.174 |
| MonoisotopicMass | 192.053493 |
| CLogP | 0.0101 |
| CLogS | -2.536 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 152.64 |
| Relative PSA | 0.3598 |
| PolarSurfaceArea | 74.92 |
| Druglikeness | -7.9443 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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