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Chemical ID: 6910770
Chemical ID:
6910770
Name [?]:
5-ethyl-3-methyl-benzofuran-2-carboxylate
SMILES [?]:
CCc1ccc2c(c1)c(c(o2)C(=O)[O-])C
InChi [?]:
InChI=1/C12H12O3/c1-3-8-4-5-10-9(6-8)7(2)11(15-10)12(13)14/h4-6H,3H2,1-2H3,(H,13,14)/p-1
InChi Info:
AuxInfo=1/1/N:1,15,2,4,5,8,9,3,7,6,10,12,13,14,11/E:(13,14)/rA:15nCCCCCCCCCCOCOO-C/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s10;d12;s12;s9;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11O3- |
All Atoms: | 26 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -35.754 |
Area: | 377.242 |
Solvation: | -45.1851 |
Coulombic: | -9.22704 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 203.214 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.26 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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