Molecule

ID:51136

General Information
Structure
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10-7-5-4-6-9(10)8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
FURUSGMMMFSWDW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccccc1NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(Nc1c(CC(=O)O)cccc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.2375765
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.238766
LogD (pH = 7.4)
-0.48558623
Log P
2.5219553
Molar Refractivity
67.6578
Polarizability
25.64958
Polar Surface Area
75.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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