(7-hydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
Formula:C21H17NO5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate is a drug-like molecule.
| MolName | (7-hydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate |
| MolecularFormula | C21H17NO5S |
| Smiles | Oc(cc1)cc(O2)c1C(COC(CCCc1nc(cccc3)c3s1)=O)=CC2=O |
| InChI | InChI=1S/C21H17NO5S/c23-14-8-9-15-13(10-21(25)27-17(15)11-14)12-26-20(24)7-3-6-19-22-16-4-1-2-5-18(16)28-19/h1-2,4-5,8-11,23H,3,6-7,12H2 |
| InChIK | YEOMSRAPZABWTP-UHFFFAOYSA-N |
| TotalMolweight | 395.434 |
| Molweight | 395.434 |
| MonoisotopicMass | 395.082744 |
| CLogP | 3.1457 |
| CLogS | -3.645 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 290.42 |
| Relative PSA | 0.31165 |
| PolarSurfaceArea | 113.96 |
| Druglikeness | -8.9621 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 7 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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