Molecule

ID:39331

General Information
Structure
Molecular Formula
C₁₃H₁₉NO₅
Molecular Mass
269.29366
Exact Mass
269.12632271
Charge
0
InChI
InChI=1S/C13H19NO5/c1-13(2,3)19-12(17)14-9(8-11(15)16)7-10-5-4-6-18-10/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKey
WFTLLVUGUYBNDJ-VIFPVBQESA-N
Canonic Smiles
OC(=O)C[C@H](Cc1ccco1)NC(=O)OC(C)(C)C
Isomeric Smiles
C([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)c1occc1
Calculated Properties
JChem
Acid pKa
4.5790925
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5170333
LogD (pH = 7.4)
-1.2578845
Log P
1.4860811
Molar Refractivity
67.1149
Polarizability
26.281742
Polar Surface Area
88.77
Rotatable Bonds
7
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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