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Chemical ID: 6838738
Chemical ID:
6838738
Name [?]:
6-bromo-2-[5-(4-ethylphenyl)-2-furyl]-quinoline-4-carboxylate
SMILES [?]:
CCc1ccc(cc1)c2ccc(o2)c3cc(c4cc(ccc4n3)Br)C(=O)[O-]
InChi [?]:
InChI=1/C22H16BrNO3/c1-2-13-3-5-14(6-4-13)20-9-10-21(27-20)19-12-17(22(25)26)16-11-15(23)7-8-18(16)24-19/h3-12H,2H2,1H3,(H,25,26)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,4,8,5,7,20,21,10,11,18,15,3,6,19,17,16,22,14,9,12,25,24,23,26,27,13/E:(3,4)(5,6)(25,26)/rA:27nCCCCCCCCCCCCOCCCCCCCCCNBrCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s12;s14;d15;s16;s17;d18;s19;d20;d17s21;d14s22;s19;s16;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15BrNO3- |
All Atoms: | 42 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -27.1232 |
Area: | 589.971 |
Solvation: | -41.8725 |
Coulombic: | -18.4632 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 421.263 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.64 |
LogP (Chemaxon): | 5.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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