(2E)-2-(carbamothioylhydrazinylidene)-3-(2-nitrophenyl)propanoic acid
Formula:C10H10N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(2E)-2-(carbamothioylhydrazinylidene)-3-(2-nitrophenyl)propanoic acid is a drug-like molecule.
| MolName | (2E)-2-(carbamothioylhydrazinylidene)-3-(2-nitrophenyl)propanoic acid |
| MolecularFormula | C10H10N4O4S |
| Smiles | NC(N/N=C(\Cc(cccc1)c1[N+]([O-])=O)/C(O)=O)=S |
| InChI | InChI=1S/C10H10N4O4S/c11-10(19)13-12-7(9(15)16)5-6-3-1-2-4-8(6)14(17)18/h1-4H,5H2,(H,15,16)(H3,11,13,19) |
| InChIK | OASPBOKVZIXNSO-UHFFFAOYSA-N |
| TotalMolweight | 282.279 |
| Molweight | 282.279 |
| MonoisotopicMass | 282.042276 |
| CLogP | -0.4383 |
| CLogS | -2.934 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 210.45 |
| Relative PSA | 0.58351 |
| PolarSurfaceArea | 165.62 |
| Druglikeness | -3.9326 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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