Molecule
ID:85549
General Information
Molecular Formula
C₁₄H₁₂O₆
Molecular Mass
276.24148
Exact Mass
276.0633881
Charge
0
InChI
InChI=1S/C14H12O6/c1-4-3-14(2)8-6(10(15)19-12(8)17)5(4)7-9(14)13(18)20-11(7)16/h3,5-9H,1-2H3
InChIKey
VPEBWHJXHKKKRE-UHFFFAOYSA-N
Canonic Smiles
CC1=CC2(C)C3C(C1C1C2C(=O)OC1=O)C(=O)OC3=O
Isomeric Smiles
O1C(=O)C2C3(C4C(C(=O)OC4=O)C(C2C1=O)C(=C3)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.11853309
LogD (pH = 7.4)
0.11853309
Log P
0.11853309
Molar Refractivity
63.3235
Polarizability
25.220484
Polar Surface Area
86.74
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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