Molecule

ID:102102

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKey
SKAWDTAMLOJQNK-LBPRGKRZSA-N
Canonic Smiles
CCOC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C
Isomeric Smiles
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.09
LogD (pH = 5.5)
1.10
Log P
1.10
Rotatable Bonds
6
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.50
Polar Surface Area
75.63
Polarizability
26.11
Molar Refractivity
66.06
LOG S
-1.93
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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