Molecule
ID:122717
General Information
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-8-7-14(2,3)15-12-10(8)5-9(18-4)6-11(12)13(16)17/h5-7,15H,1-4H3,(H,16,17)
InChIKey
JCBZTSFQJBORQK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C(=O)O)c2c(c1)C(=CC(N2)(C)C)C
Isomeric Smiles
c12c(C(=O)O)cc(cc1C(=CC(N2)(C)C)C)OC
Calculated Properties
JChem
Acid pKa
1.9843084
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5794481
LogD (pH = 7.4)
-0.05027415
Log P
2.2159417
Molar Refractivity
72.1834
Polarizability
26.463623
Polar Surface Area
58.56
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
No Data Available
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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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