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Chemical ID: 5767949
Chemical ID:
5767949
Name [?]:
6-bromo-2-(5-methyl-2-thienyl)-quinoline-4-carboxylate
SMILES [?]:
Cc1ccc(s1)c2cc(c3cc(ccc3n2)Br)C(=O)[O-]
InChi [?]:
InChI=1/C15H10BrNO2S/c1-8-2-5-14(20-8)13-7-11(15(18)19)10-6-9(16)3-4-12(10)17-13/h2-7H,1H3,(H,18,19)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,13,14,4,11,8,2,12,10,9,15,7,5,18,17,16,19,20,6/E:(18,19)/rA:20nCCCCCSCCCCCCCCCNBrCOO-/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s9;s10;d11;s12;d13;d10s14;d7s15;s12;s9;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H9BrNO2S- |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -28.7663 |
Area: | 478.757 |
Solvation: | -40.7353 |
Coulombic: | -9.88701 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 347.207 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.96 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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