ChemDB: Chemical Search
Download
Chemical ID: 5147748
Chemical ID:
5147748
Name [?]:
6-chloro-2-(2-methoxyphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
COc1ccccc1c2cc(c3cc(ccc3n2)Cl)C(=O)O
InChi [?]:
InChI=1/C17H12ClNO3/c1-22-16-5-3-2-4-11(16)15-9-13(17(20)21)12-8-10(18)6-7-14(12)19-15/h2-9H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,4,15,16,13,10,14,8,12,11,17,9,3,20,19,18,21,22,2/E:(20,21)/rA:22nCOCCCCCCCCCCCCCCCNClCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;d9s17;s14;s11;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12ClNO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.53418 |
Area: | 490.538 |
Solvation: | -3.72928 |
Coulombic: | -40.6118 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 313.735 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.31 |
LogP (Chemaxon): | 4.0 |
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 |
---|