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Chemical ID: 5988055
Chemical ID:
5988055
Name [?]:
(3,4-dichlorophenyl)-[3-[3-(m-tolyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone
SMILES [?]:
Cc1cccc(c1)c2nc(on2)C3CCCN(C3)C(=O)c4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C21H19Cl2N3O2/c1-13-4-2-5-14(10-13)19-24-20(28-25-19)16-6-3-9-26(12-16)21(27)15-7-8-17(22)18(23)11-15/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,15,3,5,14,22,23,16,7,26,18,2,6,21,13,24,25,8,10,19,28,27,9,12,17,20,11/rA:28cCCCCCCCCNCONCCCCNCCOCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d8s11;s10;s13;s14;s15;s16;s13s17;s17;d19;s19;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19Cl2N3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3028 |
Area: | 633.006 |
Solvation: | -2.52235 |
Coulombic: | -31.6687 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 416.3 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.63 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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