(2E)-2-(carbamothioylhydrazinylidene)-2-(4-nitrophenyl)acetic acid
Formula:C9H8N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(2E)-2-(carbamothioylhydrazinylidene)-2-(4-nitrophenyl)acetic acid is a drug-like molecule.
| MolName | (2E)-2-(carbamothioylhydrazinylidene)-2-(4-nitrophenyl)acetic acid |
| MolecularFormula | C9H8N4O4S |
| Smiles | NC(N/N=C(/C(O)=O)\c(cc1)ccc1[N+]([O-])=O)=S |
| InChI | InChI=1S/C9H8N4O4S/c10-9(18)12-11-7(8(14)15)5-1-3-6(4-2-5)13(16)17/h1-4H,(H,14,15)(H3,10,12,18) |
| InChIK | HUEVGNSRSURRKC-UHFFFAOYSA-N |
| TotalMolweight | 268.253 |
| Molweight | 268.253 |
| MonoisotopicMass | 268.026626 |
| CLogP | -0.728 |
| CLogS | -3.193 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 196.69 |
| Relative PSA | 0.62433 |
| PolarSurfaceArea | 165.62 |
| Druglikeness | -3.1983 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (2E)-2-(carbamothioylhydrazinylidene)-2-(4-nitrophenyl)acetic acid | 2 - (2E)-2-(carbamothioylhydrazinylidene)-2-(4-nitrophenyl)acetic acid
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