(Z)-3-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enethioamide
Formula:C10H6N3O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enethioamide is a drug-like molecule.
| MolName | (Z)-3-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enethioamide |
| MolecularFormula | C10H6N3O2ClS |
| Smiles | NC(/C(/C#N)=C\c(cc1)cc([N+]([O-])=O)c1Cl)=S |
| InChI | InChI=1S/C10H6ClN3O2S/c11-8-2-1-6(4-9(8)14(15)16)3-7(5-12)10(13)17/h1-4H,(H2,13,17) |
| InChIK | MBWRWNKDTHMPHH-UHFFFAOYSA-N |
| TotalMolweight | 267.696 |
| Molweight | 267.696 |
| MonoisotopicMass | 266.986924 |
| CLogP | 1.0855 |
| CLogS | -4.48 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 200 |
| Relative PSA | 0.43625 |
| PolarSurfaceArea | 127.72 |
| Druglikeness | -10.126 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; thio-amide/urea |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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