Molecule
ID:124116
General Information
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c1-6-9(11(14)15-2)10-7(12-6)4-3-5-8(10)13/h12H,3-5H2,1-2H3
InChIKey
VEDDCPIBVHUOGZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(C)[nH]c2c1C(=O)CCC2
Isomeric Smiles
c1(c2c([nH]c1C)CCCC2=O)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.784554
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3281387
LogD (pH = 7.4)
1.3279836
Log P
1.3281407
Molar Refractivity
56.292
Polarizability
20.953503
Polar Surface Area
59.16
Rotatable Bonds
2
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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