Chemical ID: 5996568

c1cc(ccc1c2nc(on2)C3CCCN3C(=O)C4CCCCC4)Br
Chemical ID:
5996568
Name [?]:
[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclohexyl-methanone
SMILES [?]:
c1cc(ccc1c2nc(on2)C3CCCN3C(=O)C4CCCCC4)Br
InChi [?]:
InChI=1/C19H22BrN3O2/c20-15-10-8-13(9-11-15)17-21-18(25-22-17)16-7-4-12-23(16)19(24)14-5-2-1-3-6-14/h8-11,14,16H,1-7,12H2
InChi Info:
AuxInfo=1/0/N:22,21,23,14,20,24,13,1,5,2,4,15,6,19,3,12,7,9,17,25,8,11,16,18,10/E:(2,3)(5,6)(8,9)(10,11)/rA:25cCCCCCCCNCONCCCCNCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s9;s12;s13;s14;s12s15;s16;d17;s17;s19;s20;s21;s22;s19s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H22BrN3O2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:11.6037
Area:564.53
Solvation:-2.50958
Coulombic:-30.2209
Bond Count [?]
All:28
Single:22
Double:6
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:404.301
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.02
LogP (Chemaxon):4.42

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue