4-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydroxychromen-2-one
Molecular Formula : C20H20N2O4Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |4-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydroxychromen-2-one is a drug-like molecule.
MolName : 4-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydroxychromen-2-one |
MolecularFormula : C20H20N2O4Cl |
Smiles : Oc(ccc(C(C[NH+](CC1)CCN1c1cccc(Cl)c1)=C1)c2OC1=O)c2O |
InChI : InChI=1S/C20H19ClN2O4/c21-14-2-1-3-15(11-14)23-8-6-22(7-9-23)12-13-10-18(25)27-20-16(13)4-5-17(24)19(20)26/h1-5,10-11,24,26H,6-9,12H2/p+1 |
InChIK : IXFSHHDRVOOJGA-UHFFFAOYSA-O |
TotalMolweight : 387.842 |
Molweight : 387.842 |
MonoisotopicMass : 387.11116 |
CLogP : 0.2476 |
CLogS : -2.78 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 290.04 |
Relative PSA : 0.24266 |
PolarSurfaceArea : 74.44 |
Druglikeness : -0.089638 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55556 |
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 : 2 |
Amines : 2 |
AlkylAmines : 1 |
Aromatic Amines : 1 |
BasicNitrogens : 1 |
StereoCon : |