3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
Formula:C21H18N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one is a drug-like molecule.
| MolName | 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one |
| MolecularFormula | C21H18N2O3S |
| Smiles | Oc(cc1)c(CN2CCCC2)c(OC=C2c3nc(cccc4)c4s3)c1C2=O |
| InChI | InChI=1S/C21H18N2O3S/c24-17-8-7-13-19(25)15(21-22-16-5-1-2-6-18(16)27-21)12-26-20(13)14(17)11-23-9-3-4-10-23/h1-2,5-8,12,24H,3-4,9-11H2 |
| InChIK | BFZGVEBKRNNBIQ-UHFFFAOYSA-N |
| TotalMolweight | 378.451 |
| Molweight | 378.451 |
| MonoisotopicMass | 378.103813 |
| CLogP | 2.7397 |
| CLogS | -3.783 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 273.23 |
| Relative PSA | 0.25993 |
| PolarSurfaceArea | 90.9 |
| Druglikeness | 4.0388 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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