(E)-2-(1H-benzimidazol-2-yl)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
Formula:C20H11N4O3Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enenitrile |
| MolecularFormula | C20H11N4O3Br |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c1ccc(-c(ccc(Br)c2)c2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C20H11BrN4O3/c21-13-5-7-15(18(10-13)25(26)27)19-8-6-14(28-19)9-12(11-22)20-23-16-3-1-2-4-17(16)24-20/h1-10H,(H,23,24) |
| InChIK | DQFVZSIYHYIOKH-UHFFFAOYSA-N |
| TotalMolweight | 435.236 |
| Molweight | 435.236 |
| MonoisotopicMass | 434.001452 |
| CLogP | 3.3938 |
| CLogS | -5.878 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 294.12 |
| Relative PSA | 0.28237 |
| PolarSurfaceArea | 111.43 |
| Druglikeness | -9.4066 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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