(Z)-2-(1H-benzimidazol-2-yl)-1-(3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
Formula:C22H10N3O3F5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-2-(1H-benzimidazol-2-yl)-1-(3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (Z)-2-(1H-benzimidazol-2-yl)-1-(3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one |
| MolecularFormula | C22H10N3O3F5 |
| Smiles | [O-][N+](c1cccc(C(/C(/c2nc(cccc3)c3[nH]2)=C\c(c(F)c(c(F)c2F)F)c2F)=O)c1)=O |
| InChI | InChI=1S/C22H10F5N3O3/c23-16-12(17(24)19(26)20(27)18(16)25)9-13(22-28-14-6-1-2-7-15(14)29-22)21(31)10-4-3-5-11(8-10)30(32)33/h1-9H,(H,28,29) |
| InChIK | XWHZWJZHXCWPTE-UHFFFAOYSA-N |
| TotalMolweight | 459.329 |
| Molweight | 459.329 |
| MonoisotopicMass | 459.064232 |
| CLogP | 3.5417 |
| CLogS | -6.322 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 313.59 |
| Relative PSA | 0.21818 |
| PolarSurfaceArea | 91.57 |
| Druglikeness | -4.8058 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; polyhalo aromatic ring |
| Shape Index | 0.39394 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| 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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1 - (Z)-2-(1H-benzimidazol-2-yl)-1-(3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one | 2 - (Z)-2-(1H-benzimidazol-2-yl)-1-(3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
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