Molecule

ID:68506

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₃
Molecular Mass
237.29486
Exact Mass
237.13649347
Charge
0
InChI
InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h4-8,11,15H,9H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKey
IBDIOGYTZBKRGI-NSHDSACASA-N
Canonic Smiles
OC[C@@H](c1ccccc1)NC(=O)OC(C)(C)C
Isomeric Smiles
C([C@H](NC(=O)OC(C)(C)C)c1ccccc1)O
Calculated Properties
JChem
Acid pKa
13.968376
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.9607767
LogD (pH = 7.4)
1.9607766
Log P
1.9607767
Molar Refractivity
65.3669
Polarizability
25.738205
Polar Surface Area
58.56
Rotatable Bonds
5
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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