1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
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 |
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