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Chemical ID: 6840527
Chemical ID:
6840527
Name [?]:
2-(2-acetyl-4-ethyl-phenoxy)acetate
SMILES [?]:
CCc1ccc(c(c1)C(=O)C)OCC(=O)[O-]
InChi [?]:
InChI=1/C12H14O4/c1-3-9-4-5-11(16-7-12(14)15)10(6-9)8(2)13/h4-6H,3,7H2,1-2H3,(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:1,11,2,4,5,8,13,9,3,7,6,14,10,15,16,12/E:(14,15)/rA:16nCCCCCCCCCOCOCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s6;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13O4- |
All Atoms: | 29 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -38.0998 |
Area: | 407.858 |
Solvation: | -48.2963 |
Coulombic: | -12.2057 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 221.229 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.58 |
LogP (Chemaxon): | 1.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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