2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-nitrophenolate
Formula:C12H9N4O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-nitrophenolate |
| MolecularFormula | C12H9N4O4S |
| Smiles | NC(N/N=C\c1ccc(-c(cc(cc2)[N+]([O-])=O)c2[O-])o1)=S |
| InChI | InChI=1S/C12H10N4O4S/c13-12(21)15-14-6-8-2-4-11(20-8)9-5-7(16(18)19)1-3-10(9)17/h1-6,17H,(H3,13,15,21)/p-1 |
| InChIK | LYRYBWMESAHDHZ-UHFFFAOYSA-M |
| TotalMolweight | 305.293 |
| Molweight | 305.293 |
| MonoisotopicMass | 305.034451 |
| CLogP | -0.3744 |
| CLogS | -4.522 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 231.36 |
| Relative PSA | 0.5405 |
| PolarSurfaceArea | 164.52 |
| Druglikeness | -0.62529 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-nitrophenolate | 2 - 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-nitrophenolate
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