Molecule

ID:45646

General Information
Structure
Molecular Formula
C₆H₁₁NO₄
Molecular Mass
161.15584
Exact Mass
161.06880784
Charge
0
InChI
InChI=1S/C6H11NO4/c1-4(6(9)10)7-5(8)3-11-2/h4H,3H2,1-2H3,(H,7,8)(H,9,10)
InChIKey
ZYAUFQSPAQSBMQ-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)NC(=O)COC
Isomeric Smiles
C(=O)(C(NC(=O)COC)C)O
Calculated Properties
JChem
Acid pKa
3.7842057
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.6514378
LogD (pH = 7.4)
-4.203551
Log P
-0.93398625
Molar Refractivity
36.3945
Polarizability
14.371446
Polar Surface Area
75.63
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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