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Chemical ID: 5988417
Chemical ID:
5988417
Name [?]:
[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(3,5-dimethoxyphenyl)-methanone
SMILES [?]:
COc1cc(cc(c1)OC)C(=O)N2CCC(CC2)c3nc(no3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C22H22ClN3O4/c1-28-18-11-16(12-19(13-18)29-2)22(27)26-8-6-14(7-9-26)21-24-20(25-30-21)15-4-3-5-17(23)10-15/h3-5,10-14H,6-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,26,25,27,15,17,14,18,29,4,6,8,16,24,5,28,3,7,21,19,11,30,20,22,13,12,2,9,23/E:(1,2)(6,7)(8,9)(11,12)(18,19)(28,29)/rA:30nCOCCCCCCOCCONCCCCCCNCNOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;d11;s11;s13;s14;s15;s16;s13s17;s16;d19;s20;d21;s19s22;s21;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22ClN3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.136 |
Area: | 654.295 |
Solvation: | -5.2214 |
Coulombic: | -43.5386 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 427.881 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.4 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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