(E)-2-(1H-benzimidazol-2-yl)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
Formula:C27H19N5O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile |
| MolecularFormula | C27H19N5O2 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C27H19N5O2/c28-16-19(27-29-22-8-4-5-9-23(22)30-27)14-20-17-32(21-6-2-1-3-7-21)31-26(20)18-10-11-24-25(15-18)34-13-12-33-24/h1-11,14-15,17H,12-13H2,(H,29,30) |
| InChIK | OXUNBFPUGZJMQQ-UHFFFAOYSA-N |
| TotalMolweight | 445.481 |
| Molweight | 445.481 |
| MonoisotopicMass | 445.153875 |
| CLogP | 3.7195 |
| CLogS | -4.819 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 343.87 |
| Relative PSA | 0.22206 |
| PolarSurfaceArea | 88.75 |
| Druglikeness | -8.4314 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44118 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-2-(1H-benzimidazol-2-yl)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile | 2 - (E)-2-(1H-benzimidazol-2-yl)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
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