ChemDB: Chemical Search
Download
Chemical ID: 6339974
Chemical ID:
6339974
Name [?]:
6-bromo-2-(3-isopropoxyphenyl)-quinoline-4-carboxylate
SMILES [?]:
CC(C)Oc1cccc(c1)c2cc(c3cc(ccc3n2)Br)C(=O)[O-]
InChi [?]:
InChI=1/C19H16BrNO3/c1-11(2)24-14-5-3-4-12(8-14)18-10-16(19(22)23)15-9-13(20)6-7-17(15)21-18/h3-11H,1-2H3,(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,7,8,6,17,18,10,15,12,2,9,16,5,14,13,19,11,22,21,20,23,24,4/E:(1,2)(22,23)/rA:24nCCCOCCCCCCCCCCCCCCCNBrCOO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s16;s13;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15BrNO3- |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -27.5878 |
Area: | 539.453 |
Solvation: | -41.0741 |
Coulombic: | -17.9873 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 385.231 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.88 |
LogP (Chemaxon): | 5.03 |
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 |
---|