(E)-3-(benzotriazol-1-yl)-1-(4-nitrophenyl)-3-phenylprop-2-en-1-one
Formula:C21H14N4O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-(benzotriazol-1-yl)-1-(4-nitrophenyl)-3-phenylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(benzotriazol-1-yl)-1-(4-nitrophenyl)-3-phenylprop-2-en-1-one |
| MolecularFormula | C21H14N4O3 |
| Smiles | [O-][N+](c(cc1)ccc1C(/C=C(\c1ccccc1)/n1nnc2c1cccc2)=O)=O |
| InChI | InChI=1S/C21H14N4O3/c26-21(16-10-12-17(13-11-16)25(27)28)14-20(15-6-2-1-3-7-15)24-19-9-5-4-8-18(19)22-23-24/h1-14H |
| InChIK | LFQVPPUAUCDMSZ-UHFFFAOYSA-N |
| TotalMolweight | 370.367 |
| Molweight | 370.367 |
| MonoisotopicMass | 370.106591 |
| CLogP | 3.0792 |
| CLogS | -6.369 |
| H Acceptors | 7 |
| TotalSurfaceArea | 280.23 |
| Relative PSA | 0.2579 |
| PolarSurfaceArea | 93.6 |
| Druglikeness | -7.1115 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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