(E)-3-(2-nitrophenyl)-1-(triaziridinyl)prop-2-en-1-one
Formula:C9H8N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(2-nitrophenyl)-1-(triaziridinyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(2-nitrophenyl)-1-(triaziridinyl)prop-2-en-1-one |
| MolecularFormula | C9H8N4O3 |
| Smiles | [O-][N+](c1c(/C=C/C(N2NN2)=O)cccc1)=O |
| InChI | InChI=1S/C9H8N4O3/c14-9(12-10-11-12)6-5-7-3-1-2-4-8(7)13(15)16/h1-6,10-11H |
| InChIK | SZXYMSOCLINXMI-UHFFFAOYSA-N |
| TotalMolweight | 220.188 |
| Molweight | 220.188 |
| MonoisotopicMass | 220.059641 |
| CLogP | 0.6272 |
| CLogS | -2.011 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 179.22 |
| Relative PSA | 0.49241 |
| PolarSurfaceArea | 109.78 |
| Druglikeness | -5.1235 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; oxiran/aziridine |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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