4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholin-4-ium
Formula:C13H17N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholin-4-ium is a drug-like molecule.
| MolName | 4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholin-4-ium |
| MolecularFormula | C13H17N2O2S |
| Smiles | [O-][N+](c1c(/C=C/C[NH+]2CCSCC2)cccc1)=O |
| InChI | InChI=1S/C13H16N2O2S/c16-15(17)13-6-2-1-4-12(13)5-3-7-14-8-10-18-11-9-14/h1-6H,7-11H2/p+1 |
| InChIK | ZENCZLBDXHWVRN-UHFFFAOYSA-O |
| TotalMolweight | 265.356 |
| Molweight | 265.356 |
| MonoisotopicMass | 265.101073 |
| CLogP | 0.7031 |
| CLogS | -2.86 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 220.56 |
| Relative PSA | 0.29697 |
| PolarSurfaceArea | 75.56 |
| Druglikeness | -6.0832 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholin-4-ium | 2 - 4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholin-4-ium
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