3-(4-bromophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
Formula:C20H18NO3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(4-bromophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one is a drug-like molecule.
| MolName | 3-(4-bromophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one |
| MolecularFormula | C20H18NO3Br |
| Smiles | Oc(cc1)c(CN2CCCC2)c(OC=C2c(cc3)ccc3Br)c1C2=O |
| InChI | InChI=1S/C20H18BrNO3/c21-14-5-3-13(4-6-14)17-12-25-20-15(19(17)24)7-8-18(23)16(20)11-22-9-1-2-10-22/h3-8,12,23H,1-2,9-11H2 |
| InChIK | YTEZWXJGGUWRQA-UHFFFAOYSA-N |
| TotalMolweight | 400.271 |
| Molweight | 400.271 |
| MonoisotopicMass | 399.047005 |
| CLogP | 3.4577 |
| CLogS | -4.353 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 262.56 |
| Relative PSA | 0.15117 |
| PolarSurfaceArea | 49.77 |
| Druglikeness | 1.2241 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| 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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