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Chemical ID: 4285051
Chemical ID:
4285051
Name [?]:
6-bromo-2-(5-ethyl-2-thienyl)-quinoline-4-carboxylic acid
SMILES [?]:
CCc1ccc(s1)c2cc(c3cc(ccc3n2)Br)C(=O)O
InChi [?]:
InChI=1/C16H12BrNO2S/c1-2-10-4-6-15(21-10)14-8-12(16(19)20)11-7-9(17)3-5-13(11)18-14/h3-8H,2H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,14,4,15,5,12,9,13,3,11,10,16,8,6,19,18,17,20,21,7/E:(19,20)/rA:21nCCCCCCSCCCCCCCCCNBrCOO/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s10;s11;d12;s13;d14;d11s15;d8s16;s13;s10;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12BrNO2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7623 |
Area: | 500.24 |
Solvation: | -1.74367 |
Coulombic: | -35.0281 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 362.242 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.7 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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