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Chemical ID: 5987944
Chemical ID:
5987944
Name [?]:
[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(4-fluorophenyl)-methanone
SMILES [?]:
c1cc(ccc1c2nc(on2)C3CCCN(C3)C(=O)c4ccc(cc4)F)Br
InChi [?]:
InChI=1/C20H17BrFN3O2/c21-16-7-3-13(4-8-16)18-23-19(27-24-18)15-2-1-11-25(12-15)20(26)14-5-9-17(22)10-6-14/h3-10,15H,1-2,11-12H2
InChi Info:
AuxInfo=1/0/N:14,13,1,5,21,25,2,4,22,24,15,17,6,20,12,3,23,7,9,18,27,26,8,11,16,19,10/E:(3,4)(5,6)(7,8)(9,10)/rA:27cCCCCCCCNCONCCCCNCCOCCCCCCFBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s9;s12;s13;s14;s15;s12s16;s16;d18;s18;s20;d21;s22;d23;d20s24;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17BrFN3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3965 |
Area: | 587.667 |
Solvation: | -3.29521 |
Coulombic: | -34.4546 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 430.27 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.91 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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