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Chemical ID: 5987970
Chemical ID:
5987970
Name [?]:
(2-bromophenyl)-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone
SMILES [?]:
c1ccc(c(c1)C(=O)N2CCCC(C2)c3nc(no3)c4ccc(cc4)Br)Br
InChi [?]:
InChI=1/C20H17Br2N3O2/c21-15-9-7-13(8-10-15)18-23-19(27-24-18)14-4-3-11-25(12-14)20(26)16-5-1-2-6-17(16)22/h1-2,5-10,14H,3-4,11-12H2
InChi Info:
AuxInfo=1/0/N:1,2,11,12,6,3,21,25,22,24,10,14,20,13,23,5,4,17,15,7,26,27,16,18,9,8,19/E:(7,8)(9,10)/rA:27cCCCCCCCONCCCCCCNCNOCCCCCCBrBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;s9s13;s13;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17Br2N3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5749 |
Area: | 601.174 |
Solvation: | -2.45446 |
Coulombic: | -31.4143 |
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): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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