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Chemical ID: 5988871
Chemical ID:
5988871
Name [?]:
(4-chlorophenyl)-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone
SMILES [?]:
COc1cccc(c1)c2nc(on2)C3CCN(CC3)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H20ClN3O3/c1-27-18-4-2-3-16(13-18)19-23-20(28-24-19)14-9-11-25(12-10-14)21(26)15-5-7-17(22)8-6-15/h2-8,13-14H,9-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,23,27,24,26,15,19,16,18,8,14,22,7,25,3,9,11,20,28,10,13,17,21,2,12/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCOCCCCCCCNCONCCCNCCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d9s12;s11;s14;s15;s16;s17;s14s18;s17;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClN3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5193 |
Area: | 622.483 |
Solvation: | -4.04276 |
Coulombic: | -37.7173 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 397.855 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.49 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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