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Chemical ID: 7028985
Chemical ID:
7028985
Name [?]:
N-[5-[(2-chlorophenyl)methyl]thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]-furan-2-carboxamide
SMILES [?]:
c1ccc(c(c1)Cc2cnc(s2)NC(=O)c3ccc(o3)c4cccc(c4)C(F)(F)F)Cl
InChi [?]:
InChI=1/C22H14ClF3N2O2S/c23-17-7-2-1-4-13(17)11-16-12-27-21(31-16)28-20(29)19-9-8-18(30-19)14-5-3-6-15(10-14)22(24,25)26/h1-10,12H,11H2,(H,27,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,23,6,22,24,3,18,17,26,7,9,5,21,25,8,4,19,16,14,11,27,31,28,29,30,10,13,15,20,12/E:(24,25,26)/rA:31nCCCCCCCCCNCSNCOCCCCOCCCCCCCFFFCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;s8s11;s11;s13;d14;s14;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s25;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14ClF3N2O2S |
All Atoms: | 45 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4087 |
Area: | 652.565 |
Solvation: | -3.90538 |
Coulombic: | -56.7641 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 462.873 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.14 |
LogP (Chemaxon): | 5.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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