Molecule

ID:60409

General Information
Structure
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-2-12-9(11)7-5-13-8(10-7)6-3-4-6/h5-6H,2-4H2,1H3
InChIKey
ZKSHYKWYYPNWMQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1coc(n1)C1CC1
Isomeric Smiles
c1(nc(oc1)C1CC1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5641334
LogD (pH = 7.4)
1.5641334
Log P
1.3641334
Molar Refractivity
45.0092
Polarizability
17.376596
Polar Surface Area
52.33
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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