7,8-dihydroxy-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
Molecular Formula : C20H21N2O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |7,8-dihydroxy-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one is a drug-like molecule.
MolName : 7,8-dihydroxy-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one |
MolecularFormula : C20H21N2O4 |
Smiles : Oc1ccc(C(C[NH+](CC2)CCN2c2ccccc2)=CC(O2)=O)c2c1O |
InChI : InChI=1S/C20H20N2O4/c23-17-7-6-16-14(12-18(24)26-20(16)19(17)25)13-21-8-10-22(11-9-21)15-4-2-1-3-5-15/h1-7,12,23,25H,8-11,13H2/p+1 |
InChIK : CELBURDFNXLJDX-UHFFFAOYSA-O |
TotalMolweight : 353.397 |
Molweight : 353.397 |
MonoisotopicMass : 353.150133 |
CLogP : -0.3584 |
CLogS : -2.044 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 274.62 |
Relative PSA : 0.25628 |
PolarSurfaceArea : 74.44 |
Druglikeness : -0.16622 |
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 : 9 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 1 |
Aromatic Amines : 1 |
BasicNitrogens : 1 |
StereoCon : |