(4E)-4-(carbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
Formula:C10H11N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-(carbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid is a drug-like molecule.
| MolName | (4E)-4-(carbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid |
| MolecularFormula | C10H11N3O3S |
| Smiles | NC(N/N=C(\CCC1)/c2c1oc(C(O)=O)c2)=S |
| InChI | InChI=1S/C10H11N3O3S/c11-10(17)13-12-6-2-1-3-7-5(6)4-8(16-7)9(14)15/h4H,1-3H2,(H,14,15)(H3,11,13,17) |
| InChIK | ABKWQNZHNHFHIZ-UHFFFAOYSA-N |
| TotalMolweight | 253.281 |
| Molweight | 253.281 |
| MonoisotopicMass | 253.052112 |
| CLogP | 0.9325 |
| CLogS | -3.566 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 190.49 |
| Relative PSA | 0.55903 |
| PolarSurfaceArea | 132.94 |
| Druglikeness | -0.99947 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4E)-4-(carbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid | 2 - (4E)-4-(carbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
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