Molecule

ID:45306

General Information
Structure
Molecular Formula
C₄H₁₁ClN₂O₂
Molecular Mass
154.59534
Exact Mass
154.05090528
Charge
0
InChI
InChI=1S/C4H10N2O2.ClH/c1-8-3-2-4(5)6-7;/h7H,2-3H2,1H3,(H2,5,6);1H
InChIKey
ISYKRLJJVGFULP-UHFFFAOYSA-N
Canonic Smiles
COCC/C(=N\O)/N.Cl
Isomeric Smiles
C(=N\O)(\CCOC)/N.Cl
Calculated Properties
JChem
Acid pKa
11.600876
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1481333
LogD (pH = 7.4)
-0.90499985
Log P
-0.9007507
Molar Refractivity
29.5625
Polarizability
11.410884
Polar Surface Area
67.84
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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