3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one
Formula:C20H18NO3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one is a drug-like molecule.
| MolName | 3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one |
| MolecularFormula | C20H18NO3Cl |
| Smiles | Oc(cc1)c(CN2CCCC2)c(O2)c1C=C(c(cc1)ccc1Cl)C2=O |
| InChI | InChI=1S/C20H18ClNO3/c21-15-6-3-13(4-7-15)16-11-14-5-8-18(23)17(19(14)25-20(16)24)12-22-9-1-2-10-22/h3-8,11,23H,1-2,9-10,12H2 |
| InChIK | JECMGAOXZZCIEU-UHFFFAOYSA-N |
| TotalMolweight | 355.82 |
| Molweight | 355.82 |
| MonoisotopicMass | 355.097521 |
| CLogP | 3.4268 |
| CLogS | -3.967 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 259.35 |
| Relative PSA | 0.15304 |
| PolarSurfaceArea | 49.77 |
| Druglikeness | 3.0237 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.56 |
| 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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