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Chemical ID: 7038966
Chemical ID:
7038966
Name [?]:
2-(4-methoxyphenyl)-N-[2,2,2-trichloro-1-[(4-fluorophenyl)thiocarbamoylamino]ethyl]-acetamide
SMILES [?]:
COc1ccc(cc1)CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)Nc2ccc(cc2)F
InChi [?]:
InChI=1/C18H17Cl3FN3O2S/c1-27-14-8-2-11(3-9-14)10-15(26)24-16(18(19,20)21)25-17(28)23-13-6-4-12(22)5-7-13/h2-9,16H,10H2,1H3,(H,24,26)(H2,23,25,28)
InChi Info:
AuxInfo=1/1/N:1,5,7,24,26,23,27,4,8,9,6,25,22,3,10,13,19,14,15,16,17,28,21,12,18,11,2,20/E:(2,3)(4,5)(6,7)(8,9)(19,20,21)/rA:28cCOCCCCCCCCONCCClClClNCSNCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s14;s14;s13;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17Cl3FN3O2S |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2154 |
Area: | 648.466 |
Solvation: | -4.99625 |
Coulombic: | -59.2937 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 464.769 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 4.81 |
LogP (Chemaxon): | 4.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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