Molecule

ID:44730

General Information
Structure
Molecular Formula
C₅H₉ClN₂O₂
Molecular Mass
164.59016
Exact Mass
164.03525522
Charge
0
InChI
InChI=1S/C5H9ClN2O2/c1-2-10-5(9)8-7-4-3-6/h4H,2-3H2,1H3,(H,8,9)/b7-4+
InChIKey
MOGRANVSCOEDEG-QPJJXVBHSA-N
Canonic Smiles
CCOC(=O)N/N=C/CCl
Isomeric Smiles
C(=O)(N/N=C/CCl)OCC
Calculated Properties
JChem
Acid pKa
10.7122135
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5546856
LogD (pH = 7.4)
0.5545056
Log P
0.5546931
Molar Refractivity
37.7667
Polarizability
14.544569
Polar Surface Area
50.69
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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