Chemical ID: 3968441

c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc2ccc(c(c2)O)O)O)O
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

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