phenyl 4-[(Z)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate
Formula:C12H15N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
phenyl 4-[(Z)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate is a drug-like molecule.
| MolName | phenyl 4-[(Z)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate |
| MolecularFormula | C12H15N5O4 |
| Smiles | N/C(/N(CC1)CCN1C(Oc1ccccc1)=O)=N/[N+]([O-])=O |
| InChI | InChI=1S/C12H15N5O4/c13-11(14-17(19)20)15-6-8-16(9-7-15)12(18)21-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,13,14) |
| InChIK | FCHBSHGEAPBCJN-UHFFFAOYSA-N |
| TotalMolweight | 293.282 |
| Molweight | 293.282 |
| MonoisotopicMass | 293.112405 |
| CLogP | 0.6578 |
| CLogS | -2.832 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 218.31 |
| Relative PSA | 0.40007 |
| PolarSurfaceArea | 116.98 |
| Druglikeness | -1.4692 |
| 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 | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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