(E)-3-[4-(pyridin-1-ium-3-ylmethylsulfamoyl)phenyl]prop-2-enoate
Formula:C15H14N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-(pyridin-1-ium-3-ylmethylsulfamoyl)phenyl]prop-2-enoate is a drug-like molecule.
| MolName | (E)-3-[4-(pyridin-1-ium-3-ylmethylsulfamoyl)phenyl]prop-2-enoate |
| MolecularFormula | C15H14N2O4S |
| Smiles | [O-]C(/C=C/c(cc1)ccc1S(NCc1c[nH+]ccc1)(=O)=O)=O |
| InChI | InChI=1S/C15H14N2O4S/c18-15(19)8-5-12-3-6-14(7-4-12)22(20,21)17-11-13-2-1-9-16-10-13/h1-10,17H,11H2,(H,18,19) |
| InChIK | IEYOYWYBGKPYMJ-UHFFFAOYSA-N |
| TotalMolweight | 318.352 |
| Molweight | 318.352 |
| MonoisotopicMass | 318.067428 |
| CLogP | -3.0373 |
| CLogS | -2.08 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 226.39 |
| Relative PSA | 0.29754 |
| PolarSurfaceArea | 108.82 |
| Druglikeness | 2.513 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[4-(pyridin-1-ium-3-ylmethylsulfamoyl)phenyl]prop-2-enoate | 2 - (E)-3-[4-(pyridin-1-ium-3-ylmethylsulfamoyl)phenyl]prop-2-enoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off