1-(4-bromophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
Molecular Formula : C19H22N2O2BrS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |1-(4-bromophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium is a drug-like molecule.
MolName : 1-(4-bromophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium |
MolecularFormula : C19H22N2O2BrS |
Smiles : O=S(c(cc1)ccc1Br)(N1CC[NH+](C/C=C/c2ccccc2)CC1)=O |
InChI : InChI=1S/C19H21BrN2O2S/c20-18-8-10-19(11-9-18)25(23,24)22-15-13-21(14-16-22)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2/p+1 |
InChIK : SCLQYQCKXUVXCA-UHFFFAOYSA-O |
TotalMolweight : 422.366 |
Molweight : 422.366 |
MonoisotopicMass : 421.058534 |
CLogP : 1.6066 |
CLogS : -2.998 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 296.67 |
Relative PSA : 0.16759 |
PolarSurfaceArea : 50.2 |
Druglikeness : -0.71199 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.68 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 7 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |