Chemical ID: 5767946

CC(C)COc1cccc(c1)c2cc(c3cc(ccc3n2)Br)C(=O)O
Chemical ID:
5767946
Name [?]:
6-bromo-2-(3-isobutoxyphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
CC(C)COc1cccc(c1)c2cc(c3cc(ccc3n2)Br)C(=O)O
InChi [?]:
InChI=1/C20H18BrNO3/c1-12(2)11-25-15-5-3-4-13(8-15)19-10-17(20(23)24)16-9-14(21)6-7-18(16)22-19/h3-10,12H,11H2,1-2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,8,9,7,18,19,11,16,13,4,2,10,17,6,15,14,20,12,23,22,21,24,25,5/E:(1,2)(23,24)/rA:25nCCCCOCCCCCCCCCCCCCCCNBrCOO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s17;s14;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18BrNO3
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:11.1093
Area:571.905
Solvation:-3.18837
Coulombic:-42.2274
Bond Count [?]
All:27
Single:18
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:400.266
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.56
LogP (Chemaxon):5.49

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue