[4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate
Formula:C23H19N5O4
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] 3-nitrobenzoate 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] 3-nitrobenzoate |
| MolecularFormula | C23H19N5O4 |
| Smiles | N#C/C(/c1nnc2n1CCCCC2)=C\c(cc1)ccc1OC(c1cccc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C23H19N5O4/c24-15-18(22-26-25-21-7-2-1-3-12-27(21)22)13-16-8-10-20(11-9-16)32-23(29)17-5-4-6-19(14-17)28(30)31/h4-6,8-11,13-14H,1-3,7,12H2 |
| InChIK | ZHXDKNVIXQNMFW-UHFFFAOYSA-N |
| TotalMolweight | 429.435 |
| Molweight | 429.435 |
| MonoisotopicMass | 429.143705 |
| CLogP | 3.4204 |
| CLogS | -3.604 |
| H Acceptors | 9 |
| TotalSurfaceArea | 332.64 |
| Relative PSA | 0.28809 |
| PolarSurfaceArea | 126.62 |
| Druglikeness | -10.901 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| 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] 3-nitrobenzoate | 2 - [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate
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