Molecule

ID:102026

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₄
Molecular Mass
199.20382
Exact Mass
199.0844579
Charge
0
InChI
InChI=1S/C9H13NO4/c1-11-6-5-7(12-2)9(14-4)10-8(6)13-3/h5H,1-4H3
InChIKey
OVTWPLXLOLLTBO-UHFFFAOYSA-N
Canonic Smiles
COc1nc(OC)c(cc1OC)OC
Isomeric Smiles
c1(c(nc(c(c1)OC)OC)OC)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.3137939
LogD (pH = 7.4)
1.3138033
Log P
1.3138034
Molar Refractivity
50.3809
Polarizability
19.577227
Polar Surface Area
49.81
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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