Chemical ID: 5996561

COc1ccc(cc1)C(=O)N2CCCC2c3nc(no3)c4ccc(cc4)Br
Chemical ID:
5996561
Name [?]:
[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)-methanone
SMILES [?]:
COc1ccc(cc1)C(=O)N2CCCC2c3nc(no3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C20H18BrN3O3/c1-26-16-10-6-14(7-11-16)20(25)24-12-2-3-17(24)19-22-18(23-27-19)13-4-8-15(21)9-5-13/h4-11,17H,2-3,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,22,26,5,7,23,25,4,8,12,21,6,24,3,15,18,16,9,27,17,19,11,10,2,20/E:(4,5)(6,7)(8,9)(10,11)/rA:27cCOCCCCCCCONCCCCCNCNOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s11s14;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18BrN3O3
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:10.8157
Area:588.372
Solvation:-3.89359
Coulombic:-38.3076
Bond Count [?]
All:30
Single:21
Double:9
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:428.279
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.74
LogP (Chemaxon):4.03

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