Chemical ID: 3990771

c1cc2c(cc1Cl)sc(c2Cl)C(=O)O
Chemical ID:
3990771
Name [?]:
3,6-dichlorobenzothiophene-2-carboxylic acid
SMILES [?]:
c1cc2c(cc1Cl)sc(c2Cl)C(=O)O
InChi [?]:
InChI=1/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,3,4,10,9,12,7,11,13,14,8/E:(12,13)/rA:14nCCCCCCClSCCClCOO/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;s3d9;s10;s9;d12;s12;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H4Cl2O2S
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:8.02407
Area:387.201
Solvation:-1.65596
Coulombic:-29.0261
Bond Count [?]
All:15
Single:10
Double:5
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:247.098
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.16
LogP (Chemaxon):3.39

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue