1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
Molecular Formula : C19H22N3O4S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium is a drug-like molecule.
MolName : 1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium |
MolecularFormula : C19H22N3O4S |
Smiles : [O-][N+](c(cc1)ccc1S(N1CC[NH+](C/C=C/c2ccccc2)CC1)(=O)=O)=O |
InChI : InChI=1S/C19H21N3O4S/c23-22(24)18-8-10-19(11-9-18)27(25,26)21-15-13-20(14-16-21)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2/p+1 |
InChIK : FJKNPJWTEZBBKX-UHFFFAOYSA-O |
TotalMolweight : 388.467 |
Molweight : 388.467 |
MonoisotopicMass : 388.133102 |
CLogP : 1.2746 |
CLogS : -2.624 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 301.71 |
Relative PSA : 0.26562 |
PolarSurfaceArea : 96.02 |
Druglikeness : -7.5615 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.66667 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 7 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |