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Chemical ID: 5988401
Chemical ID:
5988401
Name [?]:
(4-chlorophenyl)-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone
SMILES [?]:
c1cc(cc(c1)Cl)c2nc(on2)C3CCN(CC3)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C20H17Cl2N3O2/c21-16-6-4-14(5-7-16)20(26)25-10-8-13(9-11-25)19-23-18(24-27-19)15-2-1-3-17(22)12-15/h1-7,12-13H,8-11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,22,26,23,25,14,18,15,17,4,13,21,3,24,5,8,10,19,27,7,9,12,16,20,11/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCCCCCClCNCONCCCNCCCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d8s11;s10;s13;s14;s15;s16;s13s17;s16;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17Cl2N3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8049 |
Area: | 618.231 |
Solvation: | -2.6509 |
Coulombic: | -31.6662 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.273 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.2 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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