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Chemical ID: 5988349
Chemical ID:
5988349
Name [?]:
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(4-ethylphenyl)-methanone
SMILES [?]:
CCc1ccc(cc1)C(=O)N2CCCC(C2)c3nc(no3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C22H22ClN3O2/c1-2-15-8-10-16(11-9-15)22(27)26-12-4-6-18(14-26)21-24-20(25-28-21)17-5-3-7-19(23)13-17/h3,5,7-11,13,18H,2,4,6,12,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,24,13,23,14,25,4,8,5,7,12,27,16,3,6,22,15,26,19,17,9,28,18,20,11,10,21/E:(8,9)(10,11)/rA:28cCCCCCCCCCONCCCCCCNCNOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;s11s15;s15;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22ClN3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4072 |
Area: | 631.044 |
Solvation: | -2.36884 |
Coulombic: | -32.21 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 395.882 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.47 |
LogP (Chemaxon): | 5.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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