Molecule

ID:39370

General Information
Structure
Molecular Formula
C₉H₁₇NO₄
Molecular Mass
203.23558
Exact Mass
203.11575803
Charge
0
InChI
InChI=1S/C9H17NO4/c1-6(5-7(11)12)10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKey
PYNDHEONPQYIAN-LURJTMIESA-N
Canonic Smiles
C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.5222983
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.021742597
LogD (pH = 7.4)
-1.7926538
Log P
0.9982096
Molar Refractivity
49.9946
Polarizability
19.816086
Polar Surface Area
75.63
Rotatable Bonds
5
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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