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Chemical ID: 5146345
Chemical ID:
5146345
Name [?]:
8-bromo-2-(2-thienyl)quinoline-4-carboxylic acid
SMILES [?]:
c1cc2c(cc(nc2c(c1)Br)c3cccs3)C(=O)O
InChi [?]:
InChI=1/C14H8BrNO2S/c15-10-4-1-3-8-9(14(17)18)7-11(16-13(8)10)12-5-2-6-19-12/h1-7H,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,14,2,10,13,15,5,3,4,9,6,12,8,17,11,7,18,19,16/E:(17,18)/rA:19nCCCCCCNCCCBrCCCCSCOO/rB:s1;d2;s3;d4;s5;d6;s3s7;d8;d1s9;s9;s6;d12;s13;d14;s12s15;s4;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8BrNO2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5074 |
Area: | 451.02 |
Solvation: | -1.76811 |
Coulombic: | -35.1498 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 334.189 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.59 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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