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Chemical ID: 6711673
Chemical ID:
6711673
Name [?]:
3,6-dichlorobenzothiophene-2-carboxylate
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)/p-1
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: | C9H3Cl2O2S- |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.5756 |
Area: | 385.154 |
Solvation: | -41.2044 |
Coulombic: | -3.9722 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 246.09 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.68 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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