Chemical ID: 7097848

COc1ccc(cc1)c2nc(on2)C3CCCN(C3)C(=O)c4ccc(cc4)Br
Chemical ID:
7097848
Name [?]:
(4-bromophenyl)-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone
SMILES [?]:
COc1ccc(cc1)c2nc(on2)C3CCCN(C3)C(=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C21H20BrN3O3/c1-27-18-10-6-14(7-11-18)19-23-20(28-24-19)16-3-2-12-25(13-16)21(26)15-4-8-17(22)9-5-15/h4-11,16H,2-3,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,23,27,5,7,24,26,4,8,17,19,6,22,14,25,3,9,11,20,28,10,13,18,21,2,12/E:(4,5)(6,7)(8,9)(10,11)/rA:28cCOCCCCCCCNCONCCCCNCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s11;s14;s15;s16;s17;s14s18;s18;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20BrN3O3
All Atoms:48
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:11.7121
Area:618.557
Solvation:-3.75178
Coulombic:-37.862
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:4.66
LogP (Chemaxon):4.16

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Descriptor Annotations

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