cyanomethyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
Formula:C17H20N2O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
cyanomethyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is a drug-like molecule.
| MolName | cyanomethyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate |
| MolecularFormula | C17H20N2O4S |
| Smiles | N#CCOC(/C=C/c(cc1)ccc1S(N1CCCCCC1)(=O)=O)=O |
| InChI | InChI=1S/C17H20N2O4S/c18-11-14-23-17(20)10-7-15-5-8-16(9-6-15)24(21,22)19-12-3-1-2-4-13-19/h5-10H,1-4,12-14H2 |
| InChIK | NJUNNMASPXLNJE-UHFFFAOYSA-N |
| TotalMolweight | 348.422 |
| Molweight | 348.422 |
| MonoisotopicMass | 348.114378 |
| CLogP | 2.1025 |
| CLogS | -2.94 |
| H Acceptors | 6 |
| TotalSurfaceArea | 270.92 |
| Relative PSA | 0.25369 |
| PolarSurfaceArea | 95.85 |
| Druglikeness | -7.8803 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon |
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1 - cyanomethyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate | 2 - cyanomethyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
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