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Chemical ID: 6490965
Chemical ID:
6490965
Name [?]:
3-methyl-N-[2,2,2-trichloro-1-(8-quinolylthiocarbamoylamino)ethyl]-benzamide
SMILES [?]:
Cc1cccc(c1)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)Nc2cccc3c2nccc3
InChi [?]:
InChI=1/C20H17Cl3N4OS/c1-12-5-2-7-14(11-12)17(28)26-18(20(21,22)23)27-19(29)25-15-9-3-6-13-8-4-10-24-16(13)15/h2-11,18H,1H3,(H,26,28)(H2,25,27,29)
InChi Info:
AuxInfo=1/1/N:1,4,22,28,3,23,5,29,21,27,7,2,24,6,20,25,8,11,17,12,13,14,15,26,19,10,16,9,18/E:(21,22,23)/rA:29cCCCCCCCCONCCClClClNCSNCCCCCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;s12;s12;s12;s11;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;d26;s27;s24d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17Cl3N4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.7107 |
Area: | 656.815 |
Solvation: | -2.70966 |
Coulombic: | -56.8085 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 467.799 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 5.46 |
LogP (Chemaxon): | 5.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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