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Chemical ID: 7121890
Chemical ID:
7121890
Name [?]:
3-chloro-6-methyl-benzothiophene-2-carboxylate
SMILES [?]:
Cc1ccc2c(c1)sc(c2Cl)C(=O)[O-]
InChi [?]:
InChI=1/C10H7ClO2S/c1-5-2-3-6-7(4-5)14-9(8(6)11)10(12)13/h2-4H,1H3,(H,12,13)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,4,7,2,5,6,10,9,12,11,13,14,8/E:(12,13)/rA:14nCCCCCCCSCCClCOO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s10;s9;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H6ClO2S- |
All Atoms: | 20 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.582 |
Area: | 369.099 |
Solvation: | -41.8095 |
Coulombic: | -3.23447 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 225.672 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.5 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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