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Chemical ID: 7176603
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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