6-chloro-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
Formula:C20H19NO3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
6-chloro-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one is a drug-like molecule.
| MolName | 6-chloro-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one |
| MolecularFormula | C20H19NO3Cl |
| Smiles | Oc(c(C[NH+]1CCCC1)c(c(C(c1ccccc1)=C1)c2)OC1=O)c2Cl |
| InChI | InChI=1S/C20H18ClNO3/c21-17-10-15-14(13-6-2-1-3-7-13)11-18(23)25-20(15)16(19(17)24)12-22-8-4-5-9-22/h1-3,6-7,10-11,24H,4-5,8-9,12H2/p+1 |
| InChIK | HGNLVJWTGXQAPW-UHFFFAOYSA-O |
| TotalMolweight | 356.828 |
| Molweight | 356.828 |
| MonoisotopicMass | 356.105346 |
| CLogP | 1.56 |
| CLogS | -4.215 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 273.39 |
| Relative PSA | 0.19653 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -3.4895 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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