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Chemical ID: 5988517
Chemical ID:
5988517
Name [?]:
[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(o-tolyl)methanone
SMILES [?]:
Cc1ccccc1C(=O)N2CCC(CC2)c3nc(no3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H20ClN3O2/c1-14-4-2-3-5-18(14)21(26)25-12-10-16(11-13-25)20-23-19(24-27-20)15-6-8-17(22)9-7-15/h2-9,16H,10-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,3,6,22,26,23,25,12,14,11,15,2,21,13,24,7,18,16,8,27,17,19,10,9,20/E:(6,7)(8,9)(10,11)(12,13)/rA:27nCCCCCCCCONCCCCCCNCNOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;s12;s13;s10s14;s13;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClN3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4503 |
Area: | 600.548 |
Solvation: | -2.56339 |
Coulombic: | -31.7277 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.855 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.01 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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