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Chemical ID: 5988450
Chemical ID:
5988450
Name [?]:
1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-3,5,5-trimethyl-hexan-1-one
SMILES [?]:
CC(CC(=O)N1CCCC(C1)c2nc(no2)c3ccc(cc3)Cl)CC(C)(C)C
InChi [?]:
InChI=1/C22H30ClN3O2/c1-15(13-22(2,3)4)12-19(27)26-11-5-6-17(14-26)21-24-20(25-28-21)16-7-9-18(23)10-8-16/h7-10,15,17H,5-6,11-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,27,28,8,9,18,22,19,21,7,3,24,11,2,17,10,20,4,14,12,25,23,13,15,6,5,16/E:(2,3,4)(7,8)(9,10)/rA:28cCCCCONCCCCCCNCNOCCCCCCClCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s10;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s20;s2;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30ClN3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.7341 |
Area: | 648.062 |
Solvation: | -2.46741 |
Coulombic: | -30.3952 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 403.945 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.44 |
LogP (Chemaxon): | 5.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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