Molecule

ID:102016

General Information
Structure
Molecular Formula
C₉H₁₃NO₄
Molecular Mass
199.20382
Exact Mass
199.0844579
Charge
0
InChI
InChI=1S/C9H13NO4/c1-12-7-4-6(5-11)8(13-2)9(10-7)14-3/h4,11H,5H2,1-3H3
InChIKey
LAYHLBIUZFTQRQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CO)c(c(n1)OC)OC
Isomeric Smiles
c1c(nc(c(c1CO)OC)OC)OC
Calculated Properties
JChem
Acid pKa
14.33927
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7041071
LogD (pH = 7.4)
0.7041246
Log P
0.70412487
Molar Refractivity
50.7336
Polarizability
19.515266
Polar Surface Area
60.81
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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