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Chemical ID: 7122750
Chemical ID:
7122750
Name [?]:
6-methyl-2-(5-methyl-2-thienyl)-quinoline-4-carboxylate
SMILES [?]:
Cc1ccc2c(c1)c(cc(n2)c3ccc(s3)C)C(=O)[O-]
InChi [?]:
InChI=1/C16H13NO2S/c1-9-3-5-13-11(7-9)12(16(18)19)8-14(17-13)15-6-4-10(2)20-15/h3-8H,1-2H3,(H,18,19)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,3,14,4,13,7,9,2,15,6,8,5,10,12,18,11,19,20,16/E:(18,19)/rA:20nCCCCCCCCCCNCCCCSCCOO-/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;d9;d5s10;s10;d12;s13;d14;s12s15;s15;s8;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12NO2S- |
All Atoms: | 32 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.7025 |
Area: | 465.692 |
Solvation: | -41.3448 |
Coulombic: | -9.26123 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 282.338 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.6 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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