(Z)-3-amino-4-hydroxy-1-(3-nitrophenyl)but-2-en-1-one
Formula:C10H10N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-3-amino-4-hydroxy-1-(3-nitrophenyl)but-2-en-1-one is a drug-like molecule.
| MolName | (Z)-3-amino-4-hydroxy-1-(3-nitrophenyl)but-2-en-1-one |
| MolecularFormula | C10H10N2O4 |
| Smiles | N/C(/CO)=C\C(c1cccc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C10H10N2O4/c11-8(6-13)5-10(14)7-2-1-3-9(4-7)12(15)16/h1-5,13H,6,11H2 |
| InChIK | NMXBEUNMEDYPJX-UHFFFAOYSA-N |
| TotalMolweight | 222.199 |
| Molweight | 222.199 |
| MonoisotopicMass | 222.064058 |
| CLogP | -0.2254 |
| CLogS | -2.572 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 168.02 |
| Relative PSA | 0.42751 |
| PolarSurfaceArea | 109.14 |
| Druglikeness | -5.9506 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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