Molecule

ID:79103

General Information
Structure
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c15-8-11-6-12(16)7-14(11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9H2/t11-,12+/m1/s1
InChIKey
WDEQGLDWZMIMJM-NEPJUHHUSA-N
Canonic Smiles
OC[C@H]1C[C@@H](CN1C(=O)OCc1ccccc1)O
Isomeric Smiles
N1(C(=O)OCc2ccccc2)[C@H](C[C@@H](C1)O)CO
Calculated Properties
JChem
Acid pKa
14.6244955
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.38859296
LogD (pH = 7.4)
0.38859293
Log P
0.38859296
Molar Refractivity
65.3169
Polarizability
25.662024
Polar Surface Area
70.0
Rotatable Bonds
4
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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