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Chemical ID: 6338765
Chemical ID:
6338765
Name [?]:
6-bromo-3-methyl-2-(4-sec-butylphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
CCC(C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)Br)C(=O)O)C
InChi [?]:
InChI=1/C21H20BrNO2/c1-4-12(2)14-5-7-15(8-6-14)20-13(3)19(21(24)25)17-11-16(22)9-10-18(17)23-20/h5-12H,4H2,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,4,25,2,6,10,7,9,17,18,15,3,12,5,8,16,14,19,13,11,22,21,20,23,24/E:(5,6)(7,8)(24,25)/rA:25cCCCCCCCCCCCCCCCCCCCNBrCOOC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s16;s13;d22;s22;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20BrNO2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9809 |
Area: | 561.258 |
Solvation: | -2.0505 |
Coulombic: | -35.6438 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.293 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.77 |
LogP (Chemaxon): | 6.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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