ChemDB: Chemical Search
Download
Chemical ID: 5988218
Chemical ID:
5988218
Name [?]:
(3-bromophenyl)-[4-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone
SMILES [?]:
Cc1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)c4cccc(c4)Br
InChi [?]:
InChI=1/C21H20BrN3O2/c1-14-5-7-15(8-6-14)19-23-20(27-24-19)16-9-11-25(12-10-16)21(26)17-3-2-4-18(22)13-17/h2-8,13,16H,9-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,3,7,4,6,14,18,15,17,26,2,5,13,21,25,8,10,19,27,9,12,16,20,11/E:(5,6)(7,8)(9,10)(11,12)/rA:27nCCCCCCCCNCONCCCNCCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s14;s15;s16;s13s17;s16;d19;s19;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20BrN3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4725 |
Area: | 601.804 |
Solvation: | -2.57256 |
Coulombic: | -31.2175 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 426.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.19 |
LogP (Chemaxon): | 4.73 |
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 |
---|