Molecule

ID:35166

General Information
Structure
Molecular Formula
C₁₃H₁₉NO₃
Molecular Mass
237.29486
Exact Mass
237.13649347
Charge
0
InChI
InChI=1S/C13H19NO3/c1-9(2)8-17-11-5-3-10(4-6-11)12(14)7-13(15)16/h3-6,9,12H,7-8,14H2,1-2H3,(H,15,16)
InChIKey
SBXKCNIGZXWFKL-UHFFFAOYSA-N
Canonic Smiles
CC(COc1ccc(cc1)C(CC(=O)O)N)C
Isomeric Smiles
C(C(=O)O)C(c1ccc(OCC(C)C)cc1)N
Calculated Properties
JChem
Acid pKa
3.5065002
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.30575827
LogD (pH = 7.4)
-0.3036102
Log P
-0.3027996
Molar Refractivity
65.193
Polarizability
25.928185
Polar Surface Area
72.55
Rotatable Bonds
6
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
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Molecule Details
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References
Bioactivity
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