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Chemical ID: 5988661
Chemical ID:
5988661
Name [?]:
(2-bromophenyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-methanone
SMILES [?]:
c1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)c4ccccc4Br
InChi [?]:
InChI=1/C20H18BrN3O2/c21-17-9-5-4-8-16(17)20(25)24-12-10-15(11-13-24)19-22-18(23-26-19)14-6-2-1-3-7-14/h1-9,15H,10-13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,22,23,3,5,21,24,13,17,14,16,4,12,20,25,7,9,18,26,8,11,15,19,10/E:(2,3)(6,7)(10,11)(12,13)/rA:26nCCCCCCCNCONCCCNCCCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrN3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5753 |
Area: | 571.419 |
Solvation: | -2.71018 |
Coulombic: | -31.3814 |
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: | 4.75 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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