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Chemical ID: 4771909
Chemical ID:
4771909
Name [?]:
3-(3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
SMILES [?]:
c1cc(cc(c1)n2c(noc2=O)c3cccnc3)C(F)(F)F
InChi [?]:
InChI=1/C14H8F3N3O2/c15-14(16,17)10-4-1-5-11(7-10)20-12(19-22-13(20)21)9-3-2-6-18-8-9/h1-8H
InChi Info:
AuxInfo=1/0/N:1,15,14,2,6,16,4,18,13,3,5,8,11,19,20,21,22,17,9,7,12,10/E:(15,16,17)/rA:22nCCCCCCNCNOCOCCCCNCCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;s7s10;d11;s8;s13;d14;s15;d16;d13s17;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8F3N3O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.09005 |
Area: | 443.42 |
Solvation: | -2.99545 |
Coulombic: | -49.6703 |
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
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Experimental Annotations
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Descriptor Annotations
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