(4-nitrophenyl) 4-[(Z)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate
Formula:C12H14N6O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4-nitrophenyl) 4-[(Z)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate is not a drug-like molecule.
| MolName | (4-nitrophenyl) 4-[(Z)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate |
| MolecularFormula | C12H14N6O6 |
| Smiles | N/C(/N(CC1)CCN1C(Oc(cc1)ccc1[N+]([O-])=O)=O)=N/[N+]([O-])=O |
| InChI | InChI=1S/C12H14N6O6/c13-11(14-18(22)23)15-5-7-16(8-6-15)12(19)24-10-3-1-9(2-4-10)17(20)21/h1-4H,5-8H2,(H2,13,14) |
| InChIK | UCMQGETTYLSNSU-UHFFFAOYSA-N |
| TotalMolweight | 338.279 |
| Molweight | 338.279 |
| MonoisotopicMass | 338.097484 |
| CLogP | -0.2638 |
| CLogS | -3.292 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 241.98 |
| Relative PSA | 0.48665 |
| PolarSurfaceArea | 162.8 |
| Druglikeness | -3.8667 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; N-nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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