[(E)-[amino(pyrazin-2-yl)methylidene]amino] 4-chlorobenzoate
Formula:C12H9N4O2Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino(pyrazin-2-yl)methylidene]amino] 4-chlorobenzoate is a drug-like molecule.
| MolName | [(E)-[amino(pyrazin-2-yl)methylidene]amino] 4-chlorobenzoate |
| MolecularFormula | C12H9N4O2Cl |
| Smiles | N/C(/c1nccnc1)=N/OC(c(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C12H9ClN4O2/c13-9-3-1-8(2-4-9)12(18)19-17-11(14)10-7-15-5-6-16-10/h1-7H,(H2,14,17) |
| InChIK | FOVGVMZNRSCFFT-UHFFFAOYSA-N |
| TotalMolweight | 276.682 |
| Molweight | 276.682 |
| MonoisotopicMass | 276.041403 |
| CLogP | 1.7303 |
| CLogS | -2.706 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 205.2 |
| Relative PSA | 0.34971 |
| PolarSurfaceArea | 90.46 |
| Druglikeness | -2.6601 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [(E)-[amino(pyrazin-2-yl)methylidene]amino] 4-chlorobenzoate | 2 - [(E)-[amino(pyrazin-2-yl)methylidene]amino] 4-chlorobenzoate
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