4-(4-chloro-3-nitrobenzoyl)-N'-nitropiperazine-1-carboximidamide
Formula:C12H13N6O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(4-chloro-3-nitrobenzoyl)-N'-nitropiperazine-1-carboximidamide is not a drug-like molecule.
| MolName | 4-(4-chloro-3-nitrobenzoyl)-N'-nitropiperazine-1-carboximidamide |
| MolecularFormula | C12H13N6O5Cl |
| Smiles | N/C(/N(CC1)CCN1C(c(cc1)cc([N+]([O-])=O)c1Cl)=O)=N/[N+]([O-])=O |
| InChI | InChI=1S/C12H13ClN6O5/c13-9-2-1-8(7-10(9)18(21)22)11(20)16-3-5-17(6-4-16)12(14)15-19(23)24/h1-2,7H,3-6H2,(H2,14,15) |
| InChIK | IEHGSYDMLCKDGP-UHFFFAOYSA-N |
| TotalMolweight | 356.725 |
| Molweight | 356.725 |
| MonoisotopicMass | 356.063596 |
| CLogP | 0.0653 |
| CLogS | -3.554 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 247.4 |
| Relative PSA | 0.43557 |
| PolarSurfaceArea | 153.57 |
| Druglikeness | 1.8248 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; N-nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| 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 |
Click to Load Molecule:
1 - 4-(4-chloro-3-nitrobenzoyl)-N'-nitropiperazine-1-carboximidamide | 2 - 4-(4-chloro-3-nitrobenzoyl)-N'-nitropiperazine-1-carboximidamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off