MolName : (E)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxobut-2-enoate |
MolecularFormula : C16H18N2O5 |
Smiles : [O-]C(/C=C/C(N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1)=O)=O |
InChI : InChI=1S/C16H18N2O5/c19-15(3-4-16(20)21)18-7-5-17(6-8-18)10-12-1-2-13-14(9-12)23-11-22-13/h1-4,9H,5-8,10-11H2,(H,20,21) |
InChIK : KRPLPSOMXIAUNM-UHFFFAOYSA-N |
TotalMolweight : 318.328 |
Molweight : 318.328 |
MonoisotopicMass : 318.121573 |
CLogP : -1.9616 |
CLogS : -1.479 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 252.99 |
Relative PSA : 0.32215 |
PolarSurfaceArea : 83.34 |
Druglikeness : 1.8648 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.65217 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 2 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |