1,3-benzodioxol-5-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
Molecular Formula : C21H23N2O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |1,3-benzodioxol-5-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is a drug-like molecule.
MolName : 1,3-benzodioxol-5-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone |
MolecularFormula : C21H23N2O3 |
Smiles : O=C(c(cc1)cc2c1OCO2)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C21H22N2O3/c24-21(18-8-9-19-20(15-18)26-16-25-19)23-13-11-22(12-14-23)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/p+1 |
InChIK : SDUYOJVMBUNIDP-UHFFFAOYSA-O |
TotalMolweight : 351.425 |
Molweight : 351.425 |
MonoisotopicMass : 351.170868 |
CLogP : 1.6243 |
CLogS : -3.379 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 287.47 |
Relative PSA : 0.18847 |
PolarSurfaceArea : 43.21 |
Druglikeness : 2.8537 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.65385 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |