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Chemical ID: 4767101
Chemical ID:
4767101
Name [?]:
3,4-dichloro-5-phenacyl-5H-furan-2-one
SMILES [?]:
c1ccc(cc1)C(=O)CC2C(=C(C(=O)O2)Cl)Cl
InChi [?]:
InChI=1/C12H8Cl2O3/c13-10-9(17-12(16)11(10)14)6-8(15)7-4-2-1-3-5-7/h1-5,9H,6H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,9,4,7,10,11,12,13,17,16,8,14,15/E:(2,3)(4,5)/rA:17cCCCCCCCOCCCCCOOClCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;s10s13;s12;s11;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8Cl2O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.25853 |
Area: | 443.515 |
Solvation: | -3.82934 |
Coulombic: | -26.7459 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 271.096 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.68 |
LogP (Chemaxon): | 1.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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