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Chemical ID: 5987972
Chemical ID:
5987972
Name [?]:
[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(3-chlorophenyl)-methanone
SMILES [?]:
c1cc(cc(c1)Cl)C(=O)N2CCCC(C2)c3nc(no3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C20H17BrClN3O2/c21-16-8-6-13(7-9-16)18-23-19(27-24-18)15-4-2-10-25(12-15)20(26)14-3-1-5-17(22)11-14/h1,3,5-9,11,15H,2,4,10,12H2
InChi Info:
AuxInfo=1/0/N:1,12,2,13,6,22,26,23,25,11,4,15,21,3,14,24,5,18,16,8,27,7,17,19,10,9,20/E:(6,7)(8,9)/rA:27cCCCCCCClCONCCCCCCNCNOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;s11;s12;s13;s10s14;s14;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17BrClN3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9294 |
Area: | 612.543 |
Solvation: | -2.38416 |
Coulombic: | -31.723 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 446.725 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.37 |
LogP (Chemaxon): | 4.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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