Molecule

ID:32456

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₃
Molecular Mass
183.20442
Exact Mass
183.08954328
Charge
0
InChI
InChI=1S/C9H13NO3/c1-11-8-4-7(5-10-6-8)9(12-2)13-3/h4-6,9H,1-3H3
InChIKey
OJTOOZMDVZQFLJ-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1)C(OC)OC
Isomeric Smiles
c1(cncc(c1)C(OC)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.73576224
LogD (pH = 7.4)
0.75236464
Log P
0.7525814
Molar Refractivity
47.7125
Polarizability
18.869305
Polar Surface Area
40.58
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
No Data Available
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Molecule Details
References
Bioactivity
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