3-(1H-benzimidazol-3-ium-2-yl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
Formula:C21H21N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(1H-benzimidazol-3-ium-2-yl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one is a drug-like molecule.
| MolName | 3-(1H-benzimidazol-3-ium-2-yl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one |
| MolecularFormula | C21H21N3O4 |
| Smiles | Oc(cc1)c(C[NH+]2CCOCC2)c(O2)c1C=C(c1[nH+]c(cccc3)c3[nH]1)C2=O |
| InChI | InChI=1S/C21H19N3O4/c25-18-6-5-13-11-14(20-22-16-3-1-2-4-17(16)23-20)21(26)28-19(13)15(18)12-24-7-9-27-10-8-24/h1-6,11,25H,7-10,12H2,(H,22,23)/p+2 |
| InChIK | XZYFLFLATYOYTA-UHFFFAOYSA-P |
| TotalMolweight | 379.415 |
| Molweight | 379.415 |
| MonoisotopicMass | 379.153207 |
| CLogP | -2.5996 |
| CLogS | -2.107 |
| H Acceptors | 7 |
| H Donors | 4 |
| TotalSurfaceArea | 279.93 |
| Relative PSA | 0.27764 |
| PolarSurfaceArea | 90.13 |
| Druglikeness | -0.94968 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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