3-(1H-benzimidazol-3-ium-2-yl)-7-hydroxychromen-2-one
Formula:C16H11N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(1H-benzimidazol-3-ium-2-yl)-7-hydroxychromen-2-one is a drug-like molecule.
| MolName | 3-(1H-benzimidazol-3-ium-2-yl)-7-hydroxychromen-2-one |
| MolecularFormula | C16H11N2O3 |
| Smiles | Oc(cc1)cc(O2)c1C=C(c1[nH+]c(cccc3)c3[nH]1)C2=O |
| InChI | InChI=1S/C16H10N2O3/c19-10-6-5-9-7-11(16(20)21-14(9)8-10)15-17-12-3-1-2-4-13(12)18-15/h1-8,19H,(H,17,18)/p+1 |
| InChIK | FKLWVMVXBCSONV-UHFFFAOYSA-O |
| TotalMolweight | 279.274 |
| Molweight | 279.274 |
| MonoisotopicMass | 279.076968 |
| CLogP | -0.0818 |
| CLogS | -2.526 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 190.29 |
| Relative PSA | 0.26344 |
| PolarSurfaceArea | 76.46 |
| Druglikeness | 0.7732 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 1 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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