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Chemical ID: 6176960
Chemical ID:
6176960
Name [?]:
3-phenyl-N-[2,2,2-trichloro-1-(8-quinolylthiocarbamoylamino)ethyl]-prop-2-enamide
SMILES [?]:
c1ccc(cc1)C=CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)Nc2cccc3c2nccc3
InChi [?]:
InChI=1/C21H17Cl3N4OS/c22-21(23,24)19(27-17(29)12-11-14-6-2-1-3-7-14)28-20(30)26-16-10-4-8-15-9-5-13-25-18(15)16/h1-13,19H,(H,27,29)(H2,26,28,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,29,3,5,24,30,22,7,8,28,4,25,21,9,26,12,18,13,14,15,16,27,20,11,17,10,19/E:(2,3)(6,7)(22,23,24)/rA:30cCCCCCCCCCONCCClClClNCSNCCCCCCNCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;s12;s13;s13;s13;s12;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;d27;s28;s25d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17Cl3N4OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2017 |
Area: | 658.783 |
Solvation: | -3.26791 |
Coulombic: | -56.3723 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 479.81 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 5.29 |
LogP (Chemaxon): | 5.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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