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Chemical ID: 5988188
Chemical ID:
5988188
Name [?]:
(2-bromophenyl)-[2-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone
SMILES [?]:
Cc1ccc(cc1)c2nc(on2)C3CCCCN3C(=O)c4ccccc4Br
InChi [?]:
InChI=1/C21H20BrN3O2/c1-14-9-11-15(12-10-14)19-23-20(27-24-19)18-8-4-5-13-25(18)21(26)16-6-2-3-7-17(16)22/h2-3,6-7,9-12,18H,4-5,8,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,24,15,16,22,25,14,3,7,4,6,17,2,5,21,26,13,8,10,19,27,9,12,18,20,11/E:(9,10)(11,12)/rA:27cCCCCCCCCNCONCCCCCNCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s14;s15;s16;s13s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20BrN3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1569 |
Area: | 566.107 |
Solvation: | -2.99572 |
Coulombic: | -31.4736 |
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: | 5.62 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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