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Chemical ID: 3968441
Chemical ID:
3968441
Name [?]:
3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid
SMILES [?]:
c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc2ccc(c(c2)O)O)O)O
InChi [?]:
InChI=1/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
InChi Info:
AuxInfo=1/1/N:18,1,16,19,2,15,22,5,7,17,6,20,3,21,4,8,13,9,24,26,23,25,14,10,11,12/E:(24,25)/rA:26cCCCCCCCCCOOOCOCCCCCCCCOOOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s8;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s20;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16O8 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.47663 |
Area: | 542.963 |
Solvation: | -7.09745 |
Coulombic: | -111.004 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 360.315 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 8 |
XLogP: | 2.82 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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