Molecule

ID:126969

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-4-10(14(2)3)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10H,4,8H2,1-3H3
InChIKey
USEBIPUIVPERGC-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)c1ccc2c(c1)OCO2)N(C)C
Isomeric Smiles
CCC(C(=O)c1ccc2c(c1)OCO2)N(C)C
Calculated Properties
JChem
Acid pKa
18.101767
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.5709411
LogD (pH = 7.4)
1.9737775
Log P
2.1369119
Molar Refractivity
64.6746
Polarizability
25.419117
Polar Surface Area
38.77
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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