N'-nitro-4-(3-nitrobenzoyl)piperazine-1-carboximidamide
Formula:C12H14N6O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N'-nitro-4-(3-nitrobenzoyl)piperazine-1-carboximidamide is not a drug-like molecule.
| MolName | N'-nitro-4-(3-nitrobenzoyl)piperazine-1-carboximidamide |
| MolecularFormula | C12H14N6O5 |
| Smiles | N/C(/N(CC1)CCN1C(c1cc([N+]([O-])=O)ccc1)=O)=N/[N+]([O-])=O |
| InChI | InChI=1S/C12H14N6O5/c13-12(14-18(22)23)16-6-4-15(5-7-16)11(19)9-2-1-3-10(8-9)17(20)21/h1-3,8H,4-7H2,(H2,13,14) |
| InChIK | ZCVVQQRFWZYACZ-UHFFFAOYSA-N |
| TotalMolweight | 322.28 |
| Molweight | 322.28 |
| MonoisotopicMass | 322.102569 |
| CLogP | -0.5407 |
| CLogS | -2.818 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 231.98 |
| Relative PSA | 0.46452 |
| PolarSurfaceArea | 153.57 |
| Druglikeness | 1.8073 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; N-nitro |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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