Chemical ID: 7176603

Cn1cc(c(n1)c2nnc(o2)c3ccc(cc3)OC(F)F)I
Chemical ID:
7176603
Name [?]:
2-[4-(difluoromethoxy)phenyl]-5-(4-iodo-1-methyl-pyrazol-3-yl)-1,3,4-oxadiazole
SMILES [?]:
Cn1cc(c(n1)c2nnc(o2)c3ccc(cc3)OC(F)F)I
InChi [?]:
InChI=1/C13H9F2IN4O2/c1-20-6-9(16)10(19-20)12-18-17-11(22-12)7-2-4-8(5-3-7)21-13(14)15/h2-6,13H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,17,14,16,3,12,15,4,5,10,7,19,20,21,22,9,8,6,2,18,11/E:(2,3)(4,5)(14,15)/rA:22nCNCCCNCNNCOCCCCCCOCFFI/rB:s1;s2;d3;s4;s2d5;s5;d7;s8;d9;s7s10;s10;s12;d13;s14;d15;d12s16;s15;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H9F2IN4O2
All Atoms:31
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:8.77498
Area:497.967
Solvation:-3.6742
Coulombic:-39.1548
Bond Count [?]
All:24
Single:17
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:418.138
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.95
LogP (Chemaxon):3.46

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