Molecule
ID:118985
General Information
Molecular Formula
C₁₆H₂₁NO₅
Molecular Mass
307.34164
Exact Mass
307.14197278
Charge
0
InChI
InChI=1S/C16H21NO5/c1-16(2,20)13(18)9-22-11-7-5-6-10-12(21-4)8-14(19)17(3)15(10)11/h5-8,13,18,20H,9H2,1-4H3/t13-/m1/s1
InChIKey
IUPYLWAXGAJZQC-CYBMUJFWSA-N
Canonic Smiles
COc1cc(=O)n(c2c1cccc2OC[C@H](C(O)(C)C)O)C
Isomeric Smiles
c1(=O)n(c2c(c(c1)OC)cccc2OC[C@H](C(O)(C)C)O)C
Calculated Properties
JChem
Acid pKa
13.196501
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.03953235
LogD (pH = 7.4)
0.03953168
Log P
0.039532375
Molar Refractivity
82.8136
Polarizability
31.67697
Polar Surface Area
79.23
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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