(E)-1-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
Formula:C15H10N4O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-1-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(benzotriazol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one |
| MolecularFormula | C15H10N4O3 |
| Smiles | [O-][N+](c1cc(/C=C/C(n2nnc3c2cccc3)=O)ccc1)=O |
| InChI | InChI=1S/C15H10N4O3/c20-15(18-14-7-2-1-6-13(14)16-17-18)9-8-11-4-3-5-12(10-11)19(21)22/h1-10H |
| InChIK | VNRKRIUKLKKCCH-UHFFFAOYSA-N |
| TotalMolweight | 294.269 |
| Molweight | 294.269 |
| MonoisotopicMass | 294.075291 |
| CLogP | 1.6875 |
| CLogS | -4.188 |
| H Acceptors | 7 |
| TotalSurfaceArea | 222.26 |
| Relative PSA | 0.32516 |
| PolarSurfaceArea | 93.6 |
| Druglikeness | -9.0888 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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