4-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one
Molecular Formula : C20H20N2O3Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |4-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one is a drug-like molecule.
MolName : 4-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one |
MolecularFormula : C20H20N2O3Cl |
Smiles : Oc(cc1)cc(O2)c1C(C[NH+](CC1)CCN1c1cccc(Cl)c1)=CC2=O |
InChI : InChI=1S/C20H19ClN2O3/c21-15-2-1-3-16(11-15)23-8-6-22(7-9-23)13-14-10-20(25)26-19-12-17(24)4-5-18(14)19/h1-5,10-12,24H,6-9,13H2/p+1 |
InChIK : RGKKHICENIILRF-UHFFFAOYSA-O |
TotalMolweight : 371.843 |
Molweight : 371.843 |
MonoisotopicMass : 371.116245 |
CLogP : 0.5933 |
CLogS : -3.076 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 283.69 |
Relative PSA : 0.20191 |
PolarSurfaceArea : 54.21 |
Druglikeness : -0.089638 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57692 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 3 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amines : 2 |
AlkylAmines : 1 |
Aromatic Amines : 1 |
BasicNitrogens : 1 |
StereoCon : |