ChemDB: Chemical Search
Download
Chemical ID: 6921131
Chemical ID:
6921131
Name [?]:
2-(3-isobutoxyphenyl)-6,8-dimethyl-quinoline-4-carboxylic acid
SMILES [?]:
Cc1cc(c2c(c1)c(cc(n2)c3cccc(c3)OCC(C)C)C(=O)O)C
InChi [?]:
InChI=1/C22H23NO3/c1-13(2)12-26-17-7-5-6-16(10-17)20-11-19(22(24)25)18-9-14(3)8-15(4)21(18)23-20/h5-11,13H,12H2,1-4H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:21,22,1,26,14,13,15,3,7,17,9,19,20,2,4,12,16,6,8,10,5,23,11,24,25,18/E:(1,2)(24,25)/rA:26nCCCCCCCCCCNCCCCCCOCCCCCOOC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;d9;d5s10;s10;s12;d13;s14;d15;d12s16;s16;s18;s19;s20;s20;s8;d23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23NO3 |
All Atoms: | 49 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3007 |
Area: | 578.237 |
Solvation: | -3.15527 |
Coulombic: | -42.3773 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 349.423 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.42 |
LogP (Chemaxon): | 5.63 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|