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Chemical ID: 7220146
Chemical ID:
7220146
Name [?]:
2-(4-bromo-1,5-dimethyl-pyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILES [?]:
Cc1c(c(nn1C)c2nnc(o2)c3cccc(c3)C(F)(F)F)Br
InChi [?]:
InChI=1/C14H10BrF3N4O/c1-7-10(15)11(21-22(7)2)13-20-19-12(23-13)8-4-3-5-9(6-8)14(16,17)18/h3-6H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,7,15,14,16,18,2,13,17,3,4,11,8,19,23,20,21,22,10,9,5,6,12/E:(16,17,18)/rA:23nCCCCNNCCNNCOCCCCCCCFFFBr/rB:s1;d2;s3;d4;s2s5;s6;s4;d8;s9;d10;s8s11;s11;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10BrF3N4O |
All Atoms: | 33 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.92938 |
Area: | 501.05 |
Solvation: | -2.59688 |
Coulombic: | -38.6828 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 387.155 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 5.21 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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