1,3-benzothiazol-2-ylmethyl (E)-3-(3-nitrophenyl)prop-2-enoate
Formula:C17H12N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1,3-benzothiazol-2-ylmethyl (E)-3-(3-nitrophenyl)prop-2-enoate is a drug-like molecule.
| MolName | 1,3-benzothiazol-2-ylmethyl (E)-3-(3-nitrophenyl)prop-2-enoate |
| MolecularFormula | C17H12N2O4S |
| Smiles | [O-][N+](c1cccc(/C=C/C(OCc2nc(cccc3)c3s2)=O)c1)=O |
| InChI | InChI=1S/C17H12N2O4S/c20-17(9-8-12-4-3-5-13(10-12)19(21)22)23-11-16-18-14-6-1-2-7-15(14)24-16/h1-10H,11H2 |
| InChIK | WCNJHRNCQQSXAL-UHFFFAOYSA-N |
| TotalMolweight | 340.358 |
| Molweight | 340.358 |
| MonoisotopicMass | 340.051778 |
| CLogP | 2.4055 |
| CLogS | -4.174 |
| H Acceptors | 6 |
| TotalSurfaceArea | 254 |
| Relative PSA | 0.33382 |
| PolarSurfaceArea | 113.25 |
| Druglikeness | -6.1807 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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