Molecule

ID:69278

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-8-10-4-6-11(9-15)7-5-10/h4-7,9H,8H2,1-3H3,(H,14,16)
InChIKey
HRJJBEIFHFVBRT-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)CNC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(NCc1ccc(cc1)C=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.339445
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.303614
LogD (pH = 7.4)
2.303614
Log P
2.303614
Molar Refractivity
65.9884
Polarizability
25.172949
Polar Surface Area
55.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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