N-[(2S)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]-beta-alanine
Chemical Structure Depiction of
N-[(2S)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]-beta-alanine
N-[(2S)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]-beta-alanine
Compound characteristics
| Compound ID: | Y040-8610 |
| Compound Name: | N-[(2S)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]-beta-alanine |
| Molecular Weight: | 290.28 |
| Molecular Formula: | C13 H14 N4 O4 |
| Smiles: | C[C@@H](C(NCCC(O)=O)=O)N1C(c2ccccc2N=N1)=O |
| Stereo: | ABSOLUTE |
| logP: | 0.2157 |
| logD: | -2.48 |
| logSw: | -2.0859 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 92.648 |
| InChI Key: | BWGVYOKRLXAQGW-QMMMGPOBSA-N |