ChemDB: Chemical Search
Download
Chemical ID: 7188250
Chemical ID:
7188250
Name [?]:
6-bromo-2-(4-methoxyphenyl)-4-phenyl-1H-quinoline
SMILES [?]:
COc1ccc(cc1)c2cc(c3cc(ccc3[nH+]2)Br)c4ccccc4
InChi [?]:
InChI=1/C22H16BrNO/c1-25-18-10-7-16(8-11-18)22-14-19(15-5-3-2-4-6-15)20-13-17(23)9-12-21(20)24-22/h2-14H,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,25,5,7,15,4,8,16,13,10,20,6,14,3,11,12,17,9,19,18,2/E:(3,4)(5,6)(7,8)(10,11)/rA:25nCOCCCCCCCCCCCCCCCN+BrCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;d13;s14;d15;d12s16;d9s17;s14;s11;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17BrNO+ |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.8556 |
Area: | 550.917 |
Solvation: | -32.6285 |
Coulombic: | -2.95674 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 391.281 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.81 |
LogP (Chemaxon): | 6.44 |
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 |
---|