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Chemical ID: 4914896
Chemical ID:
4914896
Name [?]:
3,4-dichloro-5-[2-(4-chlorophenyl)-2-oxo-ethyl]-5H-furan-2-one
SMILES [?]:
c1cc(ccc1C(=O)CC2C(=C(C(=O)O2)Cl)Cl)Cl
InChi [?]:
InChI=1/C12H7Cl3O3/c13-7-3-1-6(2-4-7)8(16)5-9-10(14)11(15)12(17)18-9/h1-4,9H,5H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,9,6,3,7,10,11,12,13,18,17,16,8,14,15/E:(1,2)(3,4)/rA:18cCCCCCCCOCCCCCOOClClCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s12;d13;s10s13;s12;s11;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H7Cl3O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.10442 |
Area: | 480.419 |
Solvation: | -3.90607 |
Coulombic: | -26.6218 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 305.54 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.3 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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