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Chemical ID: 4265758
Chemical ID:
4265758
Name [?]:
2-phenyl-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)thiocarbamoylamino]ethyl]-acetamide
SMILES [?]:
CCOc1ccc(cc1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)Cc2ccccc2
InChi [?]:
InChI=1/C19H20Cl3N3O2S/c1-2-27-15-10-8-14(9-11-15)23-18(28)25-17(19(20,21)22)24-16(26)12-13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3,(H,24,26)(H2,23,25,28)
InChi Info:
AuxInfo=1/1/N:1,2,26,25,27,24,28,6,8,5,9,22,23,7,4,20,14,11,15,16,17,18,10,19,13,21,3,12/E:(4,5)(6,7)(8,9)(10,11)(20,21,22)/rA:28cCCOCCCCCCNCSNCCClClClNCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s15;s15;s14;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20Cl3N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7465 |
Area: | 669.27 |
Solvation: | -3.98519 |
Coulombic: | -56.6714 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 460.805 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 5.07 |
LogP (Chemaxon): | 4.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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