ChemDB: Chemical Search
Download
Chemical ID: 4348799
Chemical ID:
4348799
Name [?]:
2-(3-isobutoxyphenyl)quinoline-4-carboxylic acid
SMILES [?]:
CC(C)COc1cccc(c1)c2cc(c3ccccc3n2)C(=O)O
InChi [?]:
InChI=1/C20H19NO3/c1-13(2)12-24-15-7-5-6-14(10-15)19-11-17(20(22)23)16-8-3-4-9-18(16)21-19/h3-11,13H,12H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,17,18,8,9,7,16,19,11,13,4,2,10,6,15,14,20,12,22,21,23,24,5/E:(1,2)(22,23)/rA:24nCCCCOCCCCCCCCCCCCCCCNCOO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s14;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3111 |
Area: | 541.383 |
Solvation: | -3.22351 |
Coulombic: | -42.6811 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 321.37 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.76 |
LogP (Chemaxon): | 4.7 |
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 |
---|