MolName : 4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydroxychromen-2-one |
MolecularFormula : C20H20N2O4F |
Smiles : Oc(ccc(C(C[NH+](CC1)CCN1c(cc1)ccc1F)=C1)c2OC1=O)c2O |
InChI : InChI=1S/C20H19FN2O4/c21-14-1-3-15(4-2-14)23-9-7-22(8-10-23)12-13-11-18(25)27-20-16(13)5-6-17(24)19(20)26/h1-6,11,24,26H,7-10,12H2/p+1 |
InChIK : HPUMYCJKUANHOF-UHFFFAOYSA-O |
TotalMolweight : 371.387 |
Molweight : 371.387 |
MonoisotopicMass : 371.140711 |
CLogP : -0.2576 |
CLogS : -2.358 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 280.97 |
Relative PSA : 0.25049 |
PolarSurfaceArea : 74.44 |
Druglikeness : -1.5062 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.59259 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 3 |
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 : |