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Chemical ID: 6683447
Chemical ID:
6683447
Name [?]:
methyl 3,4,5-trihydroxybenzoate
SMILES [?]:
COC(=O)c1cc(c(c(c1)O)O)O
InChi [?]:
InChI=1/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,10,5,7,9,8,3,13,11,12,4,2/E:(2,3)(5,6)(9,10)/rA:13nCOCOCCCCCCOOO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s8;s7;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8O5 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.84438 |
Area: | 343.886 |
Solvation: | -4.75277 |
Coulombic: | -66.0802 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 184.146 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.38 |
LogP (Chemaxon): | 0.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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