ChemDB: Chemical Search
Download
Chemical ID: 5115395
Chemical ID:
5115395
Name [?]:
5,6-dimethoxybenzothiophene-2-carboxylic acid
SMILES [?]:
COc1cc2cc(sc2cc1OC)C(=O)O
InChi [?]:
InChI=1/C11H10O4S/c1-14-7-3-6-4-10(11(12)13)16-9(6)5-8(7)15-2/h3-5H,1-2H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,13,4,6,10,5,3,11,9,7,14,15,16,2,12,8/E:(12,13)/rA:16nCOCCCCCSCCCOCCOO/rB:s1;s2;s3;d4;s5;d6;s7;s5s8;d9;d3s10;s11;s12;s7;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10O4S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.06988 |
Area: | 402.815 |
Solvation: | -5.00049 |
Coulombic: | -41.4333 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 238.261 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.56 |
LogP (Chemaxon): | 1.85 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|