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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
(2S,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxy-butanedioic acid , (2S,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-3-hydroxybutanedioic acid , (2S,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid , (2S,3R)-2-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-3-oxidanyl-butanedioic acid , (2S,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-3-hydroxy-succinic acid
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| Smiles: |
O=C(O[C@@H]([C@H](C(=O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
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| InChi : |
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11+/m1/s1
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| InChi Key : |
InChIKey=SWGKAHCIOQPKFW-BOCAPUTCSA-N
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| PubChem ID : |
13887348
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| Rotatable bond count : |
7
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Rule of five : |
0
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| Hydrogen bond acceptor count : |
9
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Ionization potential : |
9.267056
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| Hydrogen bond donor count : |
5
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Electric dipole moment : |
4.874
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| XLogP : |
-0.53
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VDW volume : |
270.80463
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| Molecular weight : |
312.048132
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HOMO-LUMO gap : |
8.116000
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| Herb list : |
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| Refrences & Litretures: |
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