4-(4-chlorobenzoyl)-N'-nitropiperazine-1-carboximidamide
Formula:C12H14N5O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(4-chlorobenzoyl)-N'-nitropiperazine-1-carboximidamide is a drug-like molecule.
| MolName | 4-(4-chlorobenzoyl)-N'-nitropiperazine-1-carboximidamide |
| MolecularFormula | C12H14N5O3Cl |
| Smiles | N/C(/N(CC1)CCN1C(c(cc1)ccc1Cl)=O)=N/[N+]([O-])=O |
| InChI | InChI=1S/C12H14ClN5O3/c13-10-3-1-9(2-4-10)11(19)16-5-7-17(8-6-16)12(14)15-18(20)21/h1-4H,5-8H2,(H2,14,15) |
| InChIK | OBXFQIXTXIUKFC-UHFFFAOYSA-N |
| TotalMolweight | 311.728 |
| Molweight | 311.728 |
| MonoisotopicMass | 311.078517 |
| CLogP | 0.9869 |
| CLogS | -3.094 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 223.73 |
| Relative PSA | 0.34568 |
| PolarSurfaceArea | 107.75 |
| Druglikeness | 4.2434 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | N-nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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