Molecule

ID:38795

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-8-9-5-4-6-10(7-9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
MQNHKLMHRZYTBZ-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1cccc(c1)C(=O)O
Isomeric Smiles
c1ccc(cc1CNC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.03042
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7683957
LogD (pH = 7.4)
-0.89266807
Log P
2.2486947
Molar Refractivity
66.6606
Polarizability
25.634521
Polar Surface Area
75.63
Rotatable Bonds
5
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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