Molecule

ID:102118

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₅
Molecular Mass
265.2619
Exact Mass
265.09502259
Charge
0
InChI
InChI=1S/C13H15NO5/c15-10-6-11(12(16)17)14(7-10)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,16,17)/t10?,11-/m0/s1
InChIKey
WWVCWLBEARZMAH-DTIOYNMSSA-N
Canonic Smiles
OC1CN([C@@H](C1)C(=O)O)C(=O)OCc1ccccc1
Isomeric Smiles
OC1C[C@H](N(C1)C(=O)OCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6478767
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1402832
LogD (pH = 7.4)
-2.6168594
Log P
0.7088675
Molar Refractivity
65.1843
Polarizability
25.615402
Polar Surface Area
87.07
Rotatable Bonds
4
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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