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Chemical ID: 5821813
Chemical ID:
5821813
Name [?]:
5-[(2-methoxyphenoxy)methyl]furan-2-carboxylic acid
SMILES [?]:
COc1ccccc1OCc2ccc(o2)C(=O)O
InChi [?]:
InChI=1/C13H12O5/c1-16-10-4-2-3-5-11(10)17-8-9-6-7-12(18-9)13(14)15/h2-7H,8H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,7,12,13,10,11,3,8,14,16,17,18,2,9,15/E:(14,15)/rA:18nCOCCCCCCOCCCCCOCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s12;d13;s11s14;s14;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12O5 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.1014 |
Area: | 441.242 |
Solvation: | -5.92964 |
Coulombic: | -50.6863 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 248.231 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.62 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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