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Chemical ID: 6448181
Chemical ID:
6448181
Name [?]:
4,5,6,7-tetrachloro-2-(6-ethoxybenzothiazol-2-yl)-isoindoline-1,3-dione
SMILES [?]:
CCOc1ccc2c(c1)sc(n2)N3C(=O)c4c(c(c(c(c4Cl)Cl)Cl)Cl)C3=O
InChi [?]:
InChI=1/C17H8Cl4N2O3S/c1-2-26-6-3-4-7-8(5-6)27-17(22-7)23-15(24)9-10(16(23)25)12(19)14(21)13(20)11(9)18/h3-5H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,5,6,9,4,7,8,16,17,21,18,20,19,14,26,11,22,25,23,24,12,13,15,27,3,10/E:(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(24,25)/rA:27nCCOCCCCCCSCNNCOCCCCCCClClClClCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s7d11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;s20;s19;s18;s13s17;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H8Cl4N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4116 |
Area: | 609.329 |
Solvation: | -4.82164 |
Coulombic: | -36.0931 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 462.134 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.44 |
LogP (Chemaxon): | 5.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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