1-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid
Formula:C21H18NO5F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid is a drug-like molecule.
| MolName | 1-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid |
| MolecularFormula | C21H18NO5F |
| Smiles | OC(C1N(Cc(c(OC=C2c(cc3)ccc3F)c(cc3)C2=O)c3O)CCC1)=O |
| InChI | InChI=1S/C21H18FNO5/c22-13-5-3-12(4-6-13)16-11-28-20-14(19(16)25)7-8-18(24)15(20)10-23-9-1-2-17(23)21(26)27/h3-8,11,17,24H,1-2,9-10H2,(H,26,27)/t17-/m0/s1 |
| InChIK | WZOBJNOPFAHZTE-KRWDZBQOSA-N |
| TotalMolweight | 383.374 |
| Molweight | 383.374 |
| MonoisotopicMass | 383.116902 |
| CLogP | 0.9552 |
| CLogS | -3.686 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 273.12 |
| Relative PSA | 0.24103 |
| PolarSurfaceArea | 87.07 |
| Druglikeness | 0.56315 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 1-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid | 2 - 1-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid
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