Chemical ID: 6338765

CCC(C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)Br)C(=O)O)C
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

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