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Chemical ID: 5988247
Chemical ID:
5988247
Name [?]:
1-[3-[3-(4-methoxyphenyl)-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)OC)CC(C)(C)C
InChi [?]:
InChI=1/C23H33N3O3/c1-16(14-23(2,3)4)13-20(27)26-12-6-7-18(15-26)22-24-21(25-29-22)17-8-10-19(28-5)11-9-17/h8-11,16,18H,6-7,12-15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,27,28,29,24,8,9,18,22,19,21,7,3,25,11,2,17,10,20,4,14,12,26,13,15,6,5,23,16/E:(2,3,4)(8,9)(10,11)/rA:29cCCCCONCCCCCCNCNOCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s10;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s20;s23;s2;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H33N3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.4566 |
Area: | 650.232 |
Solvation: | -3.79914 |
Coulombic: | -36.4805 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 399.527 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.73 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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