Chemical ID: 5996588

CCc1ccc(cc1)C(=O)N2CCCC2c3nc(no3)c4ccc(cc4)Br
Chemical ID:
5996588
Name [?]:
[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-ethylphenyl)-methanone
SMILES [?]:
CCc1ccc(cc1)C(=O)N2CCCC2c3nc(no3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C21H20BrN3O2/c1-2-14-5-7-16(8-6-14)21(26)25-13-3-4-18(25)20-23-19(24-27-20)15-9-11-17(22)12-10-15/h5-12,18H,2-4,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,13,14,4,8,5,7,22,26,23,25,12,3,21,6,24,15,18,16,9,27,17,19,11,10,20/E:(5,6)(7,8)(9,10)(11,12)/rA:27cCCCCCCCCCONCCCCCNCNOCCCCCCBr/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:C21H20BrN3O2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:12.4202
Area:599.241
Solvation:-2.56085
Coulombic:-32.3712
Bond Count [?]
All:30
Single:21
Double:9
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:426.307
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.73
LogP (Chemaxon):5.14

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Descriptor Annotations

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