ChemDB: Chemical Search
Download
Chemical ID: 5996588
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|