Molecule

ID:15009

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)14-10-6-4-5-9(7-10)8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
RGLDALVJLSFYMV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cccc(c1)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(Cc1cc(ccc1)NC(=O)OC(C)(C)C)O
Calculated Properties
JChem
Acid pKa
3.6586404
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6831983
LogD (pH = 7.4)
-0.7997116
Log P
2.5219553
Molar Refractivity
67.6578
Polarizability
25.649363
Polar Surface Area
75.63
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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