ChemDB: Chemical Search
Download
Chemical ID: 4821115
Chemical ID:
4821115
Name [?]:
N-(3-bromophenyl)-4-hydroxy-1-isobutyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
SMILES [?]:
CC(C)Cn1c2c(c(c(c1=O)C(=O)Nc3cccc(c3)Br)O)CCCC2
InChi [?]:
InChI=1/C20H23BrN2O3/c1-12(2)11-23-16-9-4-3-8-15(16)18(24)17(20(23)26)19(25)22-14-7-5-6-13(21)10-14/h5-7,10,12,24H,3-4,8-9,11H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,3,24,25,17,18,16,23,26,20,4,2,19,15,7,6,9,8,12,10,21,14,5,22,13,11/E:(1,2)/rA:26nCCCCNCCCCCOCONCCCCCCBrOCCCC/rB:s1;s2;s2;s4;s5;d6;s7;d8;s5s9;d10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s8;s7;s23;s24;s6s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23BrN2O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.297 |
Area: | 565.297 |
Solvation: | -2.83541 |
Coulombic: | -54.0428 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 419.312 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.9 |
LogP (Chemaxon): | 4.41 |
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 |
---|