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Chemical ID: 4260176
Chemical ID:
4260176
Name [?]:
4-hydroxy-3,5-dimethoxy-benzoic acid
SMILES [?]:
COc1cc(cc(c1O)OC)C(=O)O
InChi [?]:
InChI=1/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,11,4,6,5,3,7,8,12,9,13,14,2,10/E:(1,2)(3,4)(6,7)(11,12)(13,14)/rA:14nCOCCCCCCOOCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s10;s5;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10O5 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.49026 |
Area: | 357.558 |
Solvation: | -5.44869 |
Coulombic: | -56.5326 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 198.173 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.06 |
LogP (Chemaxon): | 0.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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