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Chemical ID: 3990771
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
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Experimental Annotations
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Descriptor Annotations
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