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Chemical ID: 4914899
Chemical ID:
4914899
Name [?]:
3,4-dichloro-5-[2-(2,4-dichlorophenyl)-2-oxo-ethyl]-5H-furan-2-one
SMILES [?]:
c1cc(c(cc1Cl)Cl)C(=O)CC2C(=C(C(=O)O2)Cl)Cl
InChi [?]:
InChI=1/C12H6Cl4O3/c13-5-1-2-6(7(14)3-5)8(17)4-9-10(15)11(16)12(18)19-9/h1-3,9H,4H2
InChi Info:
AuxInfo=1/0/N:1,2,5,11,6,3,4,9,12,13,14,15,7,8,19,18,10,16,17/rA:19cCCCCCCClClCOCCCCCOOClCl/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;d9;s9;s11;s12;d13;s14;d15;s12s15;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H6Cl4O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.19457 |
Area: | 502.347 |
Solvation: | -4.3641 |
Coulombic: | -25.7112 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 339.985 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.92 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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