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Chemical ID: 4781427
Chemical ID:
4781427
Name [?]:
3-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-2-(trifluoromethyl)-3-furyl]-1,2,4-oxadiazole
SMILES [?]:
c1cc(ccc1c2cc(c(o2)C(F)(F)F)c3nc(no3)c4ccc(cc4)Cl)Cl
InChi [?]:
InChI=1/C19H9Cl2F3N2O2/c20-12-5-1-10(2-6-12)15-9-14(16(27-15)19(22,23)24)18-25-17(26-28-18)11-3-7-13(21)8-4-11/h1-9H
InChi Info:
AuxInfo=1/0/N:1,5,22,26,2,4,23,25,8,6,21,3,24,9,7,10,18,16,12,28,27,13,14,15,17,19,11,20/E:(1,2)(3,4)(5,6)(7,8)(22,23,24)/rA:28nCCCCCCCCCCOCFFFCNCNOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;s12;s12;s12;s9;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H9Cl2F3N2O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0798 |
Area: | 605.439 |
Solvation: | -3.05617 |
Coulombic: | -41.7992 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 425.188 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 6.84 |
LogP (Chemaxon): | 6.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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