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Chemical ID: 6660807
Chemical ID:
6660807
Name [?]:
4-chloro-2-(4-chloro-7-methyl-3-oxo-benzothiophen-2-ylidene)-7-methyl-benzothiophen-3-one
SMILES [?]:
Cc1ccc(c2c1SC(=C3C(=O)c4c(ccc(c4S3)C)Cl)C2=O)Cl
InChi [?]:
InChI=1/C18H10Cl2O2S2/c1-7-3-5-9(19)11-13(21)17(23-15(7)11)18-14(22)12-10(20)6-4-8(2)16(12)24-18/h3-6H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,3,16,4,15,2,17,5,14,6,13,22,11,7,18,9,10,24,21,23,12,8,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:24nCCCCCCCSCCCOCCCCCCSCClCOCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s10s18;s17;s14;s6s9;d22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H10Cl2O2S2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8441 |
Area: | 539.139 |
Solvation: | -2.63433 |
Coulombic: | -18.7565 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 0 |
Chiral: | 1 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 393.308 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.34 |
LogP (Chemaxon): | 5.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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