Chemical ID: 5988859

COc1cccc(c1)c2nc(on2)C3CCCCN3C(=O)c4ccccc4Br
Chemical ID:
5988859
Name [?]:
(2-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone
SMILES [?]:
COc1cccc(c1)c2nc(on2)C3CCCCN3C(=O)c4ccccc4Br
InChi [?]:
InChI=1/C21H20BrN3O3/c1-27-15-8-6-7-14(13-15)19-23-20(28-24-19)18-11-4-5-12-25(18)21(26)16-9-2-3-10-17(16)22/h2-3,6-10,13,18H,4-5,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,25,16,17,5,6,4,23,26,15,18,8,7,3,22,27,14,9,11,20,28,10,13,19,21,2,12/rA:28cCOCCCCCCCNCONCCCCCNCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d9s12;s11;s14;s15;s16;s17;s14s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20BrN3O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:10.183
Area:582.661
Solvation:-4.38349
Coulombic:-37.6757
Bond Count [?]
All:31
Single:22
Double:9
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:442.306
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.1
LogP (Chemaxon):4.42

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Experimental Annotations

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Descriptor Annotations

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