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Chemical ID: 5988025
Chemical ID:
5988025
Name [?]:
(3-bromophenyl)-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone
SMILES [?]:
c1cc(cc(c1)Br)C(=O)N2CCC(CC2)c3nc(no3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C20H17Br2N3O2/c21-16-6-4-13(5-7-16)18-23-19(27-24-18)14-8-10-25(11-9-14)20(26)15-2-1-3-17(22)12-15/h1-7,12,14H,8-11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,22,26,23,25,12,14,11,15,4,21,13,3,24,5,18,16,8,27,7,17,19,10,9,20/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCCCCCBrCONCCCCCCNCNOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;s11;s12;s13;s10s14;s13;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17Br2N3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6447 |
Area: | 608.649 |
Solvation: | -2.57149 |
Coulombic: | -31.1165 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 491.176 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.55 |
LogP (Chemaxon): | 5.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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