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Chemical ID: 5988681
Chemical ID:
5988681
Name [?]:
2-ethyl-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-hexan-1-one
SMILES [?]:
CCCCC(CC)C(=O)N1CCCC(C1)c2nc(no2)c3ccc(cc3)F
InChi [?]:
InChI=1/C21H28FN3O2/c1-3-5-7-15(4-2)21(26)25-13-6-8-17(14-25)20-23-19(24-27-20)16-9-11-18(22)12-10-16/h9-12,15,17H,3-8,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,7,2,6,3,12,4,13,22,26,23,25,11,15,5,21,14,24,18,16,8,27,17,19,10,9,20/E:(9,10)(11,12)/rA:27cCCCCCCCCONCCCCCCNCNOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s5;d8;s8;s10;s11;s12;s13;s10s14;s14;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28FN3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.9239 |
Area: | 608.057 |
Solvation: | -3.27748 |
Coulombic: | -33.4958 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 373.464 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.22 |
LogP (Chemaxon): | 4.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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