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Chemical ID: 5987977
Chemical ID:
5987977
Name [?]:
[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-phenyl-methanone
SMILES [?]:
c1ccc(cc1)C(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C20H18BrN3O2/c21-16-11-9-14(10-12-16)18-22-19(26-23-18)17-8-4-5-13-24(17)20(25)15-6-2-1-3-7-15/h1-3,6-7,9-12,17H,4-5,8,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,12,11,3,5,13,21,25,22,24,10,20,4,23,14,17,15,7,26,16,18,9,8,19/E:(2,3)(6,7)(9,10)(11,12)/rA:26cCCCCCCCONCCCCCCNCNOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s9s13;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrN3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1091 |
Area: | 553.255 |
Solvation: | -2.72222 |
Coulombic: | -32.0142 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 412.28 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.18 |
LogP (Chemaxon): | 4.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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