dibenzyl-[[3-(2-chlorophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]azanium
Formula:C31H24NO3ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
dibenzyl-[[3-(2-chlorophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]azanium is not a drug-like molecule.
| MolName | dibenzyl-[[3-(2-chlorophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]azanium |
| MolecularFormula | C31H24NO3ClF3 |
| Smiles | Oc(cc1)c(C[NH+](Cc2ccccc2)Cc2ccccc2)c(OC(C(F)(F)F)=C2c(cccc3)c3Cl)c1C2=O |
| InChI | InChI=1S/C31H23ClF3NO3/c32-25-14-8-7-13-22(25)27-28(38)23-15-16-26(37)24(29(23)39-30(27)31(33,34)35)19-36(17-20-9-3-1-4-10-20)18-21-11-5-2-6-12-21/h1-16,37H,17-19H2/p+1 |
| InChIK | ZRMSGUVEZQRXMG-UHFFFAOYSA-O |
| TotalMolweight | 550.983 |
| Molweight | 550.983 |
| MonoisotopicMass | 550.13968 |
| CLogP | 5.1708 |
| CLogS | -7.211 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 406.56 |
| Relative PSA | 0.13216 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -9.2142 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.41026 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 7 |
| Symmetricatoms | 11 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - dibenzyl-[[3-(2-chlorophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]azanium | 2 - dibenzyl-[[3-(2-chlorophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]azanium
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