(E)-2-(1H-benzimidazol-2-yl)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enenitrile
Formula:C20H11N5OClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enenitrile |
| MolecularFormula | C20H11N5OClF |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cc1)ccc1Oc(nc(nc1)Cl)c1F |
| InChI | InChI=1S/C20H11ClFN5O/c21-20-24-11-15(22)19(27-20)28-14-7-5-12(6-8-14)9-13(10-23)18-25-16-3-1-2-4-17(16)26-18/h1-9,11H,(H,25,26) |
| InChIK | VFAODSRDGCARFJ-UHFFFAOYSA-N |
| TotalMolweight | 391.792 |
| Molweight | 391.792 |
| MonoisotopicMass | 391.063615 |
| CLogP | 3.9544 |
| CLogS | -5.761 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 291.42 |
| Relative PSA | 0.24178 |
| PolarSurfaceArea | 87.48 |
| Druglikeness | -5.0834 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-2-(1H-benzimidazol-2-yl)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enenitrile | 2 - (E)-2-(1H-benzimidazol-2-yl)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enenitrile
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