6,7-dihydroxy-4-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]chromen-2-one
Molecular Formula : C20H21N2O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |6,7-dihydroxy-4-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]chromen-2-one is a drug-like molecule.
MolName : 6,7-dihydroxy-4-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]chromen-2-one |
MolecularFormula : C20H21N2O5 |
Smiles : Oc(cccc1)c1N1CC[NH+](CC(c(cc(c(O)c2)O)c2O2)=CC2=O)CC1 |
InChI : InChI=1S/C20H20N2O5/c23-16-4-2-1-3-15(16)22-7-5-21(6-8-22)12-13-9-20(26)27-19-11-18(25)17(24)10-14(13)19/h1-4,9-11,23-25H,5-8,12H2/p+1 |
InChIK : SAMSAHLNEKLYRX-UHFFFAOYSA-O |
TotalMolweight : 369.396 |
Molweight : 369.396 |
MonoisotopicMass : 369.145048 |
CLogP : -0.7041 |
CLogS : -1.748 |
H Acceptors : 7 |
H Donors : 4 |
TotalSurfaceArea : 280.97 |
Relative PSA : 0.29711 |
PolarSurfaceArea : 94.67 |
Druglikeness : -0.16622 |
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 : 11 |
Symmetricatoms : 2 |
Amines : 2 |
AlkylAmines : 1 |
Aromatic Amines : 1 |
BasicNitrogens : 1 |
StereoCon : |