3-[(2E)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid
Formula:C16H10N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(2E)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid is a drug-like molecule.
| MolName | 3-[(2E)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid |
| MolecularFormula | C16H10N4O2S |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=N\Nc1cc(C(O)=O)ccc1 |
| InChI | InChI=1S/C16H10N4O2S/c17-9-13(15-18-12-6-1-2-7-14(12)23-15)20-19-11-5-3-4-10(8-11)16(21)22/h1-8,19H,(H,21,22) |
| InChIK | PBMQNHVSKWRHDP-UHFFFAOYSA-N |
| TotalMolweight | 322.347 |
| Molweight | 322.347 |
| MonoisotopicMass | 322.052446 |
| CLogP | 3.5167 |
| CLogS | -3.934 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 242.56 |
| Relative PSA | 0.38753 |
| PolarSurfaceArea | 126.61 |
| Druglikeness | -2.0146 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| 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 | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[(2E)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid | 2 - 3-[(2E)-2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid
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