ChemDB: Chemical Search
Download
Chemical ID: 6330558
Chemical ID:
6330558
Name [?]:
6-methyl-2-(4-tert-butylphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
Cc1ccc2c(c1)c(cc(n2)c3ccc(cc3)C(C)(C)C)C(=O)O
InChi [?]:
InChI=1/C21H21NO2/c1-13-5-10-18-16(11-13)17(20(23)24)12-19(22-18)14-6-8-15(9-7-14)21(2,3)4/h5-12H,1-4H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,19,20,21,3,13,17,14,16,4,7,9,2,12,15,6,8,5,10,22,18,11,23,24/E:(2,3,4)(6,7)(8,9)(23,24)/rA:24nCCCCCCCCCCNCCCCCCCCCCCOO/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;d9;d5s10;s10;s12;d13;s14;d15;d12s16;s15;s18;s18;s18;s8;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2938 |
Area: | 528.965 |
Solvation: | -1.93033 |
Coulombic: | -35.9216 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 319.397 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.02 |
LogP (Chemaxon): | 5.83 |
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 |
---|