[4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
Formula:C20H24N5O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate is a drug-like molecule.
| MolName | [4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate |
| MolecularFormula | C20H24N5O3S |
| Smiles | O=C(c1cnccc1)Oc1ccc(/C=N\NC(NCC[NH+]2CCOCC2)=S)cc1 |
| InChI | InChI=1S/C20H23N5O3S/c26-19(17-2-1-7-21-15-17)28-18-5-3-16(4-6-18)14-23-24-20(29)22-8-9-25-10-12-27-13-11-25/h1-7,14-15H,8-13H2,(H2,22,24,29)/p+1 |
| InChIK | FFABSUWQIUAQRB-UHFFFAOYSA-O |
| TotalMolweight | 414.509 |
| Molweight | 414.509 |
| MonoisotopicMass | 414.159985 |
| CLogP | -0.1278 |
| CLogS | -2.979 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 343.32 |
| Relative PSA | 0.36127 |
| PolarSurfaceArea | 121.37 |
| Druglikeness | 0.47663 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.72414 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate | 2 - [4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
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