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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
5-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3,4,5-trihydroxy-cyclohexene-1-carboxylic acid , 5-[3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enyl]-3,4,5-trihydroxy-1-cyclohexenecarboxylic acid , 5-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3,4,5-trihydroxycyclohexene-1-carboxylic acid , 5-[3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]-3,4,5-tris(oxidanyl)cyclohexene-1-carboxylic acid , 5-caffeoyl-3,4,5-trihydroxy-cyclohexene-1-carboxylic acid
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| Smiles: |
O[C@@H]1C=C(C[C@]([C@@H]1O)(O)C(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O
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| InChi : |
InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-13(20)16(24)7-9(15(22)23)6-12(19)14(16)21/h1-6,12,14,17-19,21,24H,7H2,(H,22,23)/b4-2+/t12-,14-,16+/m1/s1
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| InChi Key : |
InChIKey=RPDONUMZSDLHPD-WWJYAMCXSA-N
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| PubChem ID : |
90747744
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| Rotatable bond count : |
4
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Rule of five : |
1
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| Hydrogen bond acceptor count : |
8
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Ionization potential : |
9.028506
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| Hydrogen bond donor count : |
6
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Electric dipole moment : |
2.657
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| XLogP : |
-0.3
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VDW volume : |
301.545898
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| Molecular weight : |
336.084517
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HOMO-LUMO gap : |
7.979000
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| Herb list : |
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| Refrences & Litretures: |
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