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Chemical ID: 7097837
Chemical ID:
7097837
Name [?]:
1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]heptan-1-one
SMILES [?]:
CCCCCCC(=O)N1CCCC(C1)c2nc(no2)c3ccc(cc3)OC
InChi [?]:
InChI=1/C21H29N3O3/c1-3-4-5-6-9-19(25)24-14-7-8-17(15-24)21-22-20(23-27-21)16-10-12-18(26-2)13-11-16/h10-13,17H,3-9,14-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,3,4,5,11,12,6,21,25,22,24,10,14,20,13,23,7,17,15,16,18,9,8,26,19/E:(10,11)(12,13)/rA:27cCCCCCCCONCCCCCCNCNOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s13;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29N3O3 |
All Atoms: | 56 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2053 |
Area: | 641.337 |
Solvation: | -3.82813 |
Coulombic: | -36.0787 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 371.473 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.68 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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