Molecule

ID:18436

General Information
Structure
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c16-13-8-6-12(7-9-13)15-14(17)18-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,17)
InChIKey
VHXBIBFCJISKFA-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1CCC(=O)CC1)OCc1ccccc1
Isomeric Smiles
C1C(CCC(=O)C1)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.925477
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1572049
LogD (pH = 7.4)
2.1572049
Log P
2.1572049
Molar Refractivity
67.2544
Polarizability
26.307358
Polar Surface Area
55.4
Rotatable Bonds
4
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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