ChemDB: Chemical Search
Download
Chemical ID: 5996670
Chemical ID:
5996670
Name [?]:
(2-bromophenyl)-[2-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-methanone
SMILES [?]:
Cc1ccc(cc1)c2nc(on2)C3CCCN3C(=O)c4ccccc4Br
InChi [?]:
InChI=1/C20H18BrN3O2/c1-13-8-10-14(11-9-13)18-22-19(26-23-18)17-7-4-12-24(17)20(25)15-5-2-3-6-16(15)21/h2-3,5-6,8-11,17H,4,7,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,23,15,21,24,14,3,7,4,6,16,2,5,20,25,13,8,10,18,26,9,12,17,19,11/E:(8,9)(10,11)/rA:26cCCCCCCCCNCONCCCCNCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s14;s15;s13s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrN3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4374 |
Area: | 565.523 |
Solvation: | -2.70067 |
Coulombic: | -31.8636 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 412.28 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.26 |
LogP (Chemaxon): | 4.75 |
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 |
---|