[4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]naphthalen-2-yl] 2-chlorobenzoate
Formula:C27H21N4O2Cl
Mutagenic:none
Tumorigenic:high
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]naphthalen-2-yl] 2-chlorobenzoate is not 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]naphthalen-2-yl] 2-chlorobenzoate |
| MolecularFormula | C27H21N4O2Cl |
| Smiles | N#C/C(/c1nnc2n1CCCCC2)=C\c1cc(OC(c(cccc2)c2Cl)=O)cc2ccccc12 |
| InChI | InChI=1S/C27H21ClN4O2/c28-24-11-6-5-10-23(24)27(33)34-21-15-18-8-3-4-9-22(18)19(16-21)14-20(17-29)26-31-30-25-12-2-1-7-13-32(25)26/h3-6,8-11,14-16H,1-2,7,12-13H2 |
| InChIK | VZQUORNTMOVBPK-UHFFFAOYSA-N |
| TotalMolweight | 468.943 |
| Molweight | 468.943 |
| MonoisotopicMass | 468.135303 |
| CLogP | 6.1424 |
| CLogS | -5.486 |
| H Acceptors | 6 |
| TotalSurfaceArea | 358.99 |
| Relative PSA | 0.18221 |
| PolarSurfaceArea | 80.8 |
| Druglikeness | -5.8301 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 6 |
| Aromatic Nitrogens | 3 |
| 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]naphthalen-2-yl] 2-chlorobenzoate | 2 - [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]naphthalen-2-yl] 2-chlorobenzoate
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