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Chemical ID: 5987974
Chemical ID:
5987974
Name [?]:
1-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]propan-1-one
SMILES [?]:
CCC(=O)N1CCCCC1c2nc(no2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C16H18BrN3O2/c1-2-14(21)20-10-4-3-5-13(20)16-18-15(19-22-16)11-6-8-12(17)9-7-11/h6-9,13H,2-5,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,8,7,9,17,21,18,20,6,16,19,10,3,13,11,22,12,14,5,4,15/E:(6,7)(8,9)/rA:22cCCCONCCCCCCNCNOCCCCCCBr/rB:s1;s2;d3;s3;s5;s6;s7;s8;s5s9;s10;d11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18BrN3O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.84334 |
Area: | 503.962 |
Solvation: | -2.75571 |
Coulombic: | -28.6997 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.237 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.72 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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