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Chemical ID: 7088895
Chemical ID:
7088895
Name [?]:
4-(4-formyl-3,5-dimethoxy-phenoxy)butanoic acid
SMILES [?]:
COc1cc(cc(c1C=O)OC)OCCCC(=O)O
InChi [?]:
InChI=1/C13H16O6/c1-17-11-6-9(19-5-3-4-13(15)16)7-12(18-2)10(11)8-14/h6-8H,3-5H2,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,12,15,16,14,4,6,9,5,8,3,7,17,10,18,19,2,11,13/E:(1,2)(6,7)(11,12)(15,16)(17,18)/rA:19nCOCCCCCCCOOCOCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s7;s11;s5;s13;s14;s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16O6 |
All Atoms: | 35 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.23574 |
Area: | 471.123 |
Solvation: | -7.54233 |
Coulombic: | -51.3954 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 268.263 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.36 |
LogP (Chemaxon): | 0.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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