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Chemical ID: 6740762
Chemical ID:
6740762
Name [?]:
5-[(4-carboxylatophenoxy)methyl]furan-2-carboxylate
SMILES [?]:
c1cc(ccc1C(=O)[O-])OCc2ccc(o2)C(=O)[O-]
InChi [?]:
InChI=1/C13H10O6/c14-12(15)8-1-3-9(4-2-8)18-7-10-5-6-11(19-10)13(16)17/h1-6H,7H2,(H,14,15)(H,16,17)/p-2
InChi Info:
AuxInfo=1/1/N:1,5,2,4,13,14,11,6,3,12,15,7,17,8,9,18,19,10,16/E:(1,2)(3,4)(14,15)(16,17)/rA:19nCCCCCCCOO-OCCCCCOCOO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;s11;d12;s13;d14;s12s15;s15;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8O6-2 |
All Atoms: | 27 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -90.4211 |
Area: | 455.866 |
Solvation: | -101.818 |
Coulombic: | -2.6535 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 260.199 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.63 |
LogP (Chemaxon): | 1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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