[1-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]naphthalen-2-yl] 3-nitrobenzoate
Formula:C27H21N5O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[1-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]naphthalen-2-yl] 3-nitrobenzoate is a drug-like molecule.
| MolName | [1-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]naphthalen-2-yl] 3-nitrobenzoate |
| MolecularFormula | C27H21N5O4 |
| Smiles | N#C/C(/c1nnc2n1CCCCC2)=C\c(c1ccccc1cc1)c1OC(c1cccc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C27H21N5O4/c28-17-20(26-30-29-25-11-2-1-5-14-31(25)26)16-23-22-10-4-3-7-18(22)12-13-24(23)36-27(33)19-8-6-9-21(15-19)32(34)35/h3-4,6-10,12-13,15-16H,1-2,5,11,14H2 |
| InChIK | HFGYJWZLFRHTQM-UHFFFAOYSA-N |
| TotalMolweight | 479.495 |
| Molweight | 479.495 |
| MonoisotopicMass | 479.159355 |
| CLogP | 4.6148 |
| CLogS | -5.21 |
| H Acceptors | 9 |
| TotalSurfaceArea | 367.24 |
| Relative PSA | 0.26095 |
| PolarSurfaceArea | 126.62 |
| Druglikeness | -10.901 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 7 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [1-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]naphthalen-2-yl] 3-nitrobenzoate | 2 - [1-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]naphthalen-2-yl] 3-nitrobenzoate
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