Molecule
ID:84570
General Information
Molecular Formula
C₁₃H₁₅NO₆
Molecular Mass
281.2613
Exact Mass
281.08993721
Charge
0
InChI
InChI=1S/C13H15NO6/c1-4-20-12(16)13(17)10-8(14-11(13)15)5-7(18-2)6-9(10)19-3/h5-6,17H,4H2,1-3H3,(H,14,15)
InChIKey
PCCZQYRIWLXVNZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1(O)C(=O)Nc2c1c(OC)cc(c2)OC
Isomeric Smiles
N1C(=O)C(c2c(cc(cc12)OC)OC)(C(=O)OCC)O
Calculated Properties
JChem
Acid pKa
9.406842
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.40251714
LogD (pH = 7.4)
0.39832368
Log P
0.40257087
Molar Refractivity
69.5667
Polarizability
26.554268
Polar Surface Area
94.09
Rotatable Bonds
5
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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