2-(2-amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-4-yl)phenyl 3-nitrobenzoate
Chemical Structure Depiction of
2-(2-amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-4-yl)phenyl 3-nitrobenzoate
2-(2-amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-4-yl)phenyl 3-nitrobenzoate
Compound characteristics
| Compound ID: | 8010-4322 |
| Compound Name: | 2-(2-amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-4-yl)phenyl 3-nitrobenzoate |
| Molecular Weight: | 431.4 |
| Molecular Formula: | C23 H17 N3 O6 |
| Smiles: | C1CC2=C(C(C(C#N)=C(N)O2)c2ccccc2OC(c2cccc(c2)[N+]([O-])=O)=O)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.748 |
| logD: | 2.748 |
| logSw: | -3.4492 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 113.448 |
| InChI Key: | ZORMWYNJTQFJLZ-HXUWFJFHSA-N |