Molecule

ID:38221

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c15-13(16)12-10-14(7-9-18-12)6-8-17-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
InChIKey
YDBVIDWMNBFEPE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1OCCN(C1)CCOc1ccccc1
Isomeric Smiles
C1(C(=O)O)CN(CCOc2ccccc2)CCO1
Calculated Properties
JChem
Acid pKa
2.7133422
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.3839663
LogD (pH = 7.4)
-1.81651
Log P
-1.3760284
Molar Refractivity
65.4447
Polarizability
25.923927
Polar Surface Area
59.0
Rotatable Bonds
5
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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