(E)-4-(3H-benzimidazol-5-ylamino)-4-oxobut-2-enoate
Formula:C11H8N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(3H-benzimidazol-5-ylamino)-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-(3H-benzimidazol-5-ylamino)-4-oxobut-2-enoate |
| MolecularFormula | C11H8N3O3 |
| Smiles | [O-]C(/C=C/C(Nc(cc1)cc2c1nc[nH]2)=O)=O |
| InChI | InChI=1S/C11H9N3O3/c15-10(3-4-11(16)17)14-7-1-2-8-9(5-7)13-6-12-8/h1-6H,(H,12,13)(H,14,15)(H,16,17)/p-1 |
| InChIK | DTNLNFGJGALRCV-UHFFFAOYSA-M |
| TotalMolweight | 230.203 |
| Molweight | 230.203 |
| MonoisotopicMass | 230.056567 |
| CLogP | -1.9032 |
| CLogS | -1.956 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 177.18 |
| Relative PSA | 0.43334 |
| PolarSurfaceArea | 97.91 |
| Druglikeness | 0.4085 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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