2-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]benzoic acid
Formula:C14H12N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C14H12N4O3S |
| Smiles | OC(c1c(/C=N\NC(CSc2ncccn2)=O)cccc1)=O |
| InChI | InChI=1S/C14H12N4O3S/c19-12(9-22-14-15-6-3-7-16-14)18-17-8-10-4-1-2-5-11(10)13(20)21/h1-8H,9H2,(H,18,19)(H,20,21) |
| InChIK | QIUNCXAKHUTPAC-UHFFFAOYSA-N |
| TotalMolweight | 316.34 |
| Molweight | 316.34 |
| MonoisotopicMass | 316.063011 |
| CLogP | 1.5784 |
| CLogS | -3.041 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 239.86 |
| Relative PSA | 0.4235 |
| PolarSurfaceArea | 129.84 |
| Druglikeness | 4.5747 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]benzoic acid
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