4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
Formula:C16H10N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid |
| MolecularFormula | C16H10N2O4S |
| Smiles | [O-][N+](c(cc1)cc2c1nc(/C=C/c(cc1)ccc1C(O)=O)s2)=O |
| InChI | InChI=1S/C16H10N2O4S/c19-16(20)11-4-1-10(2-5-11)3-8-15-17-13-7-6-12(18(21)22)9-14(13)23-15/h1-9H,(H,19,20) |
| InChIK | HGYBTSUIRDTUSW-UHFFFAOYSA-N |
| TotalMolweight | 326.331 |
| Molweight | 326.331 |
| MonoisotopicMass | 326.036128 |
| CLogP | 2.4373 |
| CLogS | -4.489 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 236.59 |
| Relative PSA | 0.37149 |
| PolarSurfaceArea | 124.25 |
| Druglikeness | -4.2206 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid | 2 - 4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
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