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Chemical ID: 7176591
Chemical ID:
7176591
Name [?]:
2-[4-(difluoromethoxy)-3-methoxy-phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole
SMILES [?]:
Cn1c(cc(n1)c2nnc(o2)c3ccc(c(c3)OC)OC(F)F)C(F)(F)F
InChi [?]:
InChI=1/C15H11F5N4O3/c1-24-11(15(18,19)20)6-8(23-24)13-22-21-12(27-13)7-3-4-9(26-14(16)17)10(5-7)25-2/h3-6,14H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,13,14,17,4,12,5,15,16,3,10,7,21,24,22,23,25,26,27,9,8,6,2,18,20,11/E:(16,17)(18,19,20)/rA:27nCNCCCNCNNCOCCCCCCOCOCFFCFFF/rB:s1;s2;d3;s4;s2d5;s5;d7;s8;d9;s7s10;s10;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s21;s21;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11F5N4O3 |
All Atoms: | 38 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.5346 |
Area: | 537.835 |
Solvation: | -5.91128 |
Coulombic: | -64.8879 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 390.265 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.55 |
LogP (Chemaxon): | 2.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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