ChemDB: Chemical Search
Download
Chemical ID: 3990787
Chemical ID:
3990787
Name [?]:
4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid
SMILES [?]:
c1c(c2c(s1)CCCC2)C(=O)O
InChi [?]:
InChI=1/C9H10O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h5H,1-4H2,(H,10,11)
InChi Info:
AuxInfo=1/1/N:8,7,9,6,1,3,2,4,10,11,12,5/E:(10,11)/rA:12nCCCCSCCCCCOO/rB:d1;s2;d3;s1s4;s4;s6;s7;s3s8;s2;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10O2S |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.86372 |
Area: | 326.689 |
Solvation: | -1.3035 |
Coulombic: | -28.3638 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 182.24 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.36 |
LogP (Chemaxon): | 2.06 |
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 |
---|