Chemical Name - 6-Nitrobenzothiazole
Mol Weight - 180.187
Smiles - [O-][N+](c(cc1)cc2c1ncs2)=O
Mol Weight - 180.187
Smiles - [O-][N+](c(cc1)cc2c1ncs2)=O
| Property Value | |
| Mol Name | 6-Nitrobenzothiazole |
| Molweight | 180.187 |
| Monoisotopic Mass | 179.999348 |
| Clogp | 0.6924 |
| Clogs | -2.303 |
| H Acceptors | 4 |
| Total Surface Area | 126.23 |
| Relative Psa | 0.48919 |
| Polar Surface Area | 86.95 |
| Druglikeness | -5.8222 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.58333 |
| Molecular Flexibility | 0.27445 |
| Molecular Complexity | 0.73847 |
| Fragments | 1 |
| Non H Atoms | 12 |
| Non Ch Atoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bonds | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3 Atoms | 1 |
| Aromatic Nitrogens | 1 |
| Acidic Oxygens | 1 |
| Smiles | [O-][N+](c(cc1)cc2c1ncs2)=O |
| InChIKey | InChI=1S/C7H4N2O2S/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4H |
| InChI | QLUFBCVWKTWKBF-UHFFFAOYSA-N |
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1 - 6-Nitrobenzothiazole
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