Chemical ID: 3990737

c1cc2c(cc1F)sc(c2Cl)C(=O)O
Chemical ID:
3990737
Name [?]:
3-chloro-6-fluoro-benzothiophene-2-carboxylic acid
SMILES [?]:
c1cc2c(cc1F)sc(c2Cl)C(=O)O
InChi [?]:
InChI=1/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,3,4,10,9,12,11,7,13,14,8/E:(12,13)/rA:14nCCCCCCFSCCClCOO/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;s3d9;s10;s9;d12;s12;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H4ClFO2S
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:6.39367
Area:358.36
Solvation:-2.56534
Coulombic:-31.6634
Bond Count [?]
All:15
Single:10
Double:5
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:230.644
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:2.7
LogP (Chemaxon):3.01

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