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Chemical ID: 5988405
Chemical ID:
5988405
Name [?]:
[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(p-tolyl)methanone
SMILES [?]:
Cc1ccc(cc1)C(=O)N2CCC(CC2)c3nc(no3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C21H20ClN3O2/c1-14-5-7-16(8-6-14)21(26)25-11-9-15(10-12-25)20-23-19(24-27-20)17-3-2-4-18(22)13-17/h2-8,13,15H,9-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,3,7,4,6,12,14,11,15,26,2,13,5,21,25,18,16,8,27,17,19,10,9,20/E:(5,6)(7,8)(9,10)(11,12)/rA:27nCCCCCCCCONCCCCCCNCNOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s13;s10s14;s13;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClN3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5354 |
Area: | 606.325 |
Solvation: | -2.62273 |
Coulombic: | -31.4952 |
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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