4-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoate
Formula:C13H9N3O3ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoate is a drug-like molecule.
| MolName | 4-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoate |
| MolecularFormula | C13H9N3O3ClS |
| Smiles | NC(N/N=C\c1ccc(-c(cc2)cc(Cl)c2C([O-])=O)o1)=S |
| InChI | InChI=1S/C13H10ClN3O3S/c14-10-5-7(1-3-9(10)12(18)19)11-4-2-8(20-11)6-16-17-13(15)21/h1-6H,(H,18,19)(H3,15,17,21)/p-1 |
| InChIK | GMAGOQZMNBRPOU-UHFFFAOYSA-M |
| TotalMolweight | 322.751 |
| Molweight | 322.751 |
| MonoisotopicMass | 322.005314 |
| CLogP | 0.486 |
| CLogS | -5.107 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 240.86 |
| Relative PSA | 0.44702 |
| PolarSurfaceArea | 135.77 |
| Druglikeness | 4.6517 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoate | 2 - 4-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoate
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