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Chemical ID: 6614996
Chemical ID:
6614996
Name [?]:
3,6-dimethylbenzofuran-2-carboxylic acid
SMILES [?]:
Cc1ccc2c(c(oc2c1)C(=O)O)C
InChi [?]:
InChI=1/C11H10O3/c1-6-3-4-8-7(2)10(11(12)13)14-9(8)5-6/h3-5H,1-2H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,14,3,4,10,2,6,5,9,7,11,12,13,8/E:(12,13)/rA:14nCCCCCCCOCCCOOC/rB:s1;s2;d3;s4;s5;d6;s7;d5s8;d2s9;s7;d11;s11;s6;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10O3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.80522 |
Area: | 351.946 |
Solvation: | -1.99344 |
Coulombic: | -37.2144 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 190.195 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.27 |
LogP (Chemaxon): | 2.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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