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Chemical ID: 7097888
Chemical ID:
7097888
Name [?]:
(2-bromophenyl)-[3-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone
SMILES [?]:
Cc1ccc(cc1)c2nc(on2)C3CCCN(C3)C(=O)c4ccccc4Br
InChi [?]:
InChI=1/C21H20BrN3O2/c1-14-8-10-15(11-9-14)19-23-20(27-24-19)16-5-4-12-25(13-16)21(26)17-6-2-3-7-18(17)22/h2-3,6-11,16H,4-5,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,24,15,14,22,25,3,7,4,6,16,18,2,5,13,21,26,8,10,19,27,9,12,17,20,11/E:(8,9)(10,11)/rA:27cCCCCCCCCNCONCCCCNCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s14;s15;s16;s13s17;s17;d19;s19;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20BrN3O2 |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3239 |
Area: | 592.273 |
Solvation: | -2.48294 |
Coulombic: | -31.5394 |
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: | 5.19 |
LogP (Chemaxon): | 4.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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