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Chemical ID: 7335266
Chemical ID:
7335266
Name [?]:
6-bromo-2-[5-(4-fluorophenyl)-2-thienyl]-quinoline-4-carboxylic acid
SMILES [?]:
c1cc(ccc1c2ccc(s2)c3cc(c4cc(ccc4n3)Br)C(=O)O)F
InChi [?]:
InChI=1/C20H11BrFNO2S/c21-12-3-6-16-14(9-12)15(20(24)25)10-17(23-16)19-8-7-18(26-19)11-1-4-13(22)5-2-11/h1-10H,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,5,18,2,4,19,8,9,16,13,6,17,3,15,14,20,12,7,10,23,22,26,21,24,25,11/E:(1,2)(4,5)(24,25)/rA:26nCCCCCCCCCCSCCCCCCCCCNBrCOOF/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s17;s14;d23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H11BrFNO2S |
All Atoms: | 37 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3632 |
Area: | 570.651 |
Solvation: | -2.90306 |
Coulombic: | -39.4438 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 428.275 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.28 |
LogP (Chemaxon): | 5.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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