HIT ID: HIT100835989
Cas No: 327-97-9;202650-88-2
分子式: C16H18O9
分子量: 354.311
常用名: Chlorogenic Acid
氢键受体数 (HBA): 7
氢键供体数 (HBD): 6
LogP: -1.879000000000000e+000
IUPAC: (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
IUPAC: (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O
SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O
InChI key: CWVRJTMFETXNAD-JUHZACGLSA-N
