(5E)-6-cyano-6-[4-(cyanomethyl)phenyl]-5-(hydrazinecarbonylhydrazinylidene)-N-(3-nitrophenyl)hexanamide
Formula:C22H22N8O4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(5E)-6-cyano-6-[4-(cyanomethyl)phenyl]-5-(hydrazinecarbonylhydrazinylidene)-N-(3-nitrophenyl)hexanamide is not a drug-like molecule.
| MolName | (5E)-6-cyano-6-[4-(cyanomethyl)phenyl]-5-(hydrazinecarbonylhydrazinylidene)-N-(3-nitrophenyl)hexanamide |
| MolecularFormula | C22H22N8O4 |
| Smiles | NNC(N/N=C(\CCCC(Nc1cccc([N+]([O-])=O)c1)=O)/C(c1ccc(CC#N)cc1)C#N)=O |
| InChI | InChI=1S/C22H22N8O4/c23-12-11-15-7-9-16(10-8-15)19(14-24)20(28-29-22(32)27-25)5-2-6-21(31)26-17-3-1-4-18(13-17)30(33)34/h1,3-4,7-10,13,19H,2,5-6,11,25H2,(H,26,31)(H2,27,29,32)/t19-/m1/s1 |
| InChIK | KRHDZGAUECMQEQ-LJQANCHMSA-N |
| TotalMolweight | 462.469 |
| Molweight | 462.469 |
| MonoisotopicMass | 462.176402 |
| CLogP | 1.1047 |
| CLogS | -6.603 |
| H Acceptors | 12 |
| H Donors | 4 |
| TotalSurfaceArea | 369.02 |
| Relative PSA | 0.39234 |
| PolarSurfaceArea | 202.01 |
| Druglikeness | -17.514 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; hydrazine |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 10 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (5E)-6-cyano-6-[4-(cyanomethyl)phenyl]-5-(hydrazinecarbonylhydrazinylidene)-N-(3-nitrophenyl)hexanamide | 2 - (5E)-6-cyano-6-[4-(cyanomethyl)phenyl]-5-(hydrazinecarbonylhydrazinylidene)-N-(3-nitrophenyl)hexanamide
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