ChemDB: Chemical Search
Download
Chemical ID: 4771908
Chemical ID:
4771908
Name [?]:
3-(3-pyridyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
SMILES [?]:
c1ccc(c(c1)C(F)(F)F)n2c(noc2=O)c3cccnc3
InChi [?]:
InChI=1/C14H8F3N3O2/c15-14(16,17)10-5-1-2-6-11(10)20-12(19-22-13(20)21)9-4-3-7-18-8-9/h1-8H
InChi Info:
AuxInfo=1/0/N:1,2,19,18,6,3,20,22,17,5,4,12,15,7,8,9,10,21,13,11,16,14/E:(15,16,17)/rA:22nCCCCCCCFFFNCNOCOCCCCNC/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s4;s11;d12;s13;s11s14;d15;s12;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8F3N3O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.83059 |
Area: | 422.268 |
Solvation: | -2.72612 |
Coulombic: | -49.6314 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 307.228 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.32 |
LogP (Chemaxon): | 3.29 |
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 |
---|