MolName : 7-hydroxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]chromen-2-one |
MolecularFormula : C21H20N2O3F3 |
Smiles : Oc(cc1)cc(O2)c1C(C[NH+](CC1)CCN1c1cccc(C(F)(F)F)c1)=CC2=O |
InChI : InChI=1S/C21H19F3N2O3/c22-21(23,24)15-2-1-3-16(11-15)26-8-6-25(7-9-26)13-14-10-20(28)29-19-12-17(27)4-5-18(14)19/h1-5,10-12,27H,6-9,13H2/p+1 |
InChIK : WADQIHHZASFRPU-UHFFFAOYSA-O |
TotalMolweight : 405.395 |
Molweight : 405.395 |
MonoisotopicMass : 405.142602 |
CLogP : 0.8356 |
CLogS : -3.118 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 297.73 |
Relative PSA : 0.19239 |
PolarSurfaceArea : 54.21 |
Druglikeness : -7.3562 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55172 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 1 |
Aromatic Amines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |