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Chemical ID: 5191900
Chemical ID:
5191900
Name [?]:
2-(4-chlorophenoxy)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-isobutyl-acetamide
SMILES [?]:
CC(C)CN(c1nnc(s1)c2ccc(cc2)F)C(=O)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H19ClFN3O2S/c1-13(2)11-25(18(26)12-27-17-9-5-15(21)6-10-17)20-24-23-19(28-20)14-3-7-16(22)8-4-14/h3-10,13H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,12,16,24,26,13,15,23,27,4,20,2,11,25,14,22,18,9,6,28,17,8,7,5,19,21,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28nCCCCNCNNCSCCCCCCFCOCOCCCCCCCl/rB:s1;s2;s2;s4;s5;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s14;s5;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClFN3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7552 |
Area: | 628.816 |
Solvation: | -4.96519 |
Coulombic: | -34.7171 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 419.901 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.86 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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