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Chemical ID: 4567719
Chemical ID:
4567719
Name [?]:
2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethyl-benzoyl)oxy-3,6-dimethyl-benzoic acid
SMILES [?]:
Cc1cc(c(c(c1C(=O)Oc2cc(c(c(c2C)O)C(=O)O)C)O)C)OC
InChi [?]:
InChI=1/C19H20O7/c1-8-7-13(11(4)16(20)14(8)18(22)23)26-19(24)15-9(2)6-12(25-5)10(3)17(15)21/h6-7,20-21H,1-5H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:22,1,24,17,26,3,12,13,2,5,16,4,11,14,7,15,6,19,8,18,23,20,21,9,25,10/E:(22,23)/rA:26nCCCCCCCCOOCCCCCCCOCOOCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;s15;s14;d19;s19;s13;s6;s5;s4;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20O7 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.14682 |
Area: | 562.174 |
Solvation: | -4.90753 |
Coulombic: | -85.6193 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 360.358 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 4.77 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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