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Chemical ID: 4728644
Chemical ID:
4728644
Name [?]:
1-(5-acetyl-2,4-dihydroxy-3-methyl-phenyl)ethanone
SMILES [?]:
Cc1c(c(cc(c1O)C(=O)C)C(=O)C)O
InChi [?]:
InChI=1/C11H12O4/c1-5-10(14)8(6(2)12)4-9(7(3)13)11(5)15/h4,14-15H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,11,14,5,2,9,12,6,4,7,3,10,13,8,15/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:15nCCCCCCCOCOCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;d9;s9;s4;d12;s12;s3;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12O4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.51877 |
Area: | 368.54 |
Solvation: | -5.69474 |
Coulombic: | -42.9503 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 208.211 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.97 |
LogP (Chemaxon): | 1.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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