MolName : (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)prop-2-en-1-one |
MolecularFormula : C21H22N2O3Br |
Smiles : O=C(/C=C/c(cc1)ccc1Br)N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1 |
InChI : InChI=1S/C21H21BrN2O3/c22-18-5-1-16(2-6-18)4-8-21(25)24-11-9-23(10-12-24)14-17-3-7-19-20(13-17)27-15-26-19/h1-8,13H,9-12,14-15H2/p+1 |
InChIK : FVLPXUQOYNZACE-UHFFFAOYSA-O |
TotalMolweight : 430.321 |
Molweight : 430.321 |
MonoisotopicMass : 429.081379 |
CLogP : 1.9175 |
CLogS : -4.066 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 306.1 |
Relative PSA : 0.177 |
PolarSurfaceArea : 43.21 |
Druglikeness : -0.16032 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
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 : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |