3-[5-[(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
Formula:C20H11N4O3Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid |
| MolecularFormula | C20H11N4O3Br |
| Smiles | N#C/C(/c([nH]c1c2)nc1ncc2Br)=C\c1ccc(-c2cc(C(O)=O)ccc2)o1 |
| InChI | InChI=1S/C20H11BrN4O3/c21-14-8-16-19(23-10-14)25-18(24-16)13(9-22)7-15-4-5-17(28-15)11-2-1-3-12(6-11)20(26)27/h1-8,10H,(H,26,27)(H,23,24,25) |
| InChIK | LXMWWSMGNHKVET-UHFFFAOYSA-N |
| TotalMolweight | 435.236 |
| Molweight | 435.236 |
| MonoisotopicMass | 434.001452 |
| CLogP | 3.0825 |
| CLogS | -5.481 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 293.31 |
| Relative PSA | 0.30596 |
| PolarSurfaceArea | 115.8 |
| Druglikeness | -4.233 |
| Mutagenic | high |
| Tumorigenic | high |
| 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 | 20 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[5-[(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
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