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Chemical ID: 5996651
Chemical ID:
5996651
Name [?]:
(3-bromophenyl)-[2-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-methanone
SMILES [?]:
Cc1ccc(cc1)c2nc(on2)C3CCCN3C(=O)c4cccc(c4)Br
InChi [?]:
InChI=1/C20H18BrN3O2/c1-13-7-9-14(10-8-13)18-22-19(26-23-18)17-6-3-11-24(17)20(25)15-4-2-5-16(21)12-15/h2,4-5,7-10,12,17H,3,6,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,15,21,23,14,3,7,4,6,16,25,2,5,20,24,13,8,10,18,26,9,12,17,19,11/E:(7,8)(9,10)/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;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrN3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8081 |
Area: | 572.967 |
Solvation: | -2.51613 |
Coulombic: | -31.9643 |
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
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Experimental Annotations
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Descriptor Annotations
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