(E,4Z)-4-(adamantane-1-carbonylhydrazinylidene)-2,3-dichlorobut-2-enoic acid
Formula:C15H18N2O3Cl2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E,4Z)-4-(adamantane-1-carbonylhydrazinylidene)-2,3-dichlorobut-2-enoic acid is a drug-like molecule.
| MolName | (E,4Z)-4-(adamantane-1-carbonylhydrazinylidene)-2,3-dichlorobut-2-enoic acid |
| MolecularFormula | C15H18N2O3Cl2 |
| Smiles | OC(/C(/Cl)=C(/C=N\NC(C1(CC(C2)C3)CC3CC2C1)=O)\Cl)=O |
| InChI | InChI=1S/C15H18Cl2N2O3/c16-11(12(17)13(20)21)7-18-19-14(22)15-4-8-1-9(5-15)3-10(2-8)6-15/h7-10H,1-6H2,(H,19,22)(H,20,21) |
| InChIK | APUDXCJTZBUQJV-UHFFFAOYSA-N |
| TotalMolweight | 345.225 |
| Molweight | 345.225 |
| MonoisotopicMass | 344.069447 |
| CLogP | 2.2037 |
| CLogS | -4.627 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 235.3 |
| Relative PSA | 0.26413 |
| PolarSurfaceArea | 78.76 |
| Druglikeness | 2.7276 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | 1,2-dihalo-alkene; acyl-hydrazone; imine/hydrazone of aldehyde; 2-halo-enone; 3-halo-enone |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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