(E)-2-(1H-benzimidazol-2-yl)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
Formula:C22H15N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one |
| MolecularFormula | C22H15N3O3 |
| Smiles | [O-][N+](c1ccc(/C=C(/C(c2ccccc2)=O)\c2nc(cccc3)c3[nH]2)cc1)=O |
| InChI | InChI=1S/C22H15N3O3/c26-21(16-6-2-1-3-7-16)18(14-15-10-12-17(13-11-15)25(27)28)22-23-19-8-4-5-9-20(19)24-22/h1-14H,(H,23,24) |
| InChIK | KTHWSDWSHZBOGT-UHFFFAOYSA-N |
| TotalMolweight | 369.379 |
| Molweight | 369.379 |
| MonoisotopicMass | 369.111342 |
| CLogP | 3.0377 |
| CLogS | -4.752 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 281.84 |
| Relative PSA | 0.24276 |
| PolarSurfaceArea | 91.57 |
| Druglikeness | -3.4658 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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