Molecule

ID:66331

General Information
Structure
Molecular Formula
C₁₅H₁₉NO₃
Molecular Mass
261.31626
Exact Mass
261.13649347
Charge
0
InChI
InChI=1S/C15H19NO3/c1-10-6-5-7-12-11(9-17)8-16(13(10)12)14(18)19-15(2,3)4/h5-8,17H,9H2,1-4H3
InChIKey
MVJAYBRLSHLWPC-UHFFFAOYSA-N
Canonic Smiles
OCc1cn(c2c1cccc2C)C(=O)OC(C)(C)C
Isomeric Smiles
n1(cc(c2cccc(c12)C)CO)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.980709
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8111393
LogD (pH = 7.4)
2.8111393
Log P
2.8111393
Molar Refractivity
73.7011
Polarizability
29.707478
Polar Surface Area
51.46
Rotatable Bonds
3
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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