[4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] pyridine-3-carboxylate
Formula:C22H19N5O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] pyridine-3-carboxylate is a drug-like molecule.
| MolName | [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] pyridine-3-carboxylate |
| MolecularFormula | C22H19N5O2 |
| Smiles | N#C/C(/c1nnc2n1CCCCC2)=C\c(cc1)ccc1OC(c1cnccc1)=O |
| InChI | InChI=1S/C22H19N5O2/c23-14-18(21-26-25-20-6-2-1-3-12-27(20)21)13-16-7-9-19(10-8-16)29-22(28)17-5-4-11-24-15-17/h4-5,7-11,13,15H,1-3,6,12H2 |
| InChIK | UQZLBANZOLOZBO-UHFFFAOYSA-N |
| TotalMolweight | 385.426 |
| Molweight | 385.426 |
| MonoisotopicMass | 385.153875 |
| CLogP | 3.3411 |
| CLogS | -2.349 |
| H Acceptors | 7 |
| TotalSurfaceArea | 307.73 |
| Relative PSA | 0.2482 |
| PolarSurfaceArea | 93.69 |
| Druglikeness | -5.8954 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] pyridine-3-carboxylate | 2 - [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] pyridine-3-carboxylate
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