Molecule

ID:45670

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀ClNO₃
Molecular Mass
179.6015
Exact Mass
179.03492087
Charge
0
InChI
InChI=1S/C6H10ClNO3/c1-6(2,5(10)11)8-4(9)3-7/h3H2,1-2H3,(H,8,9)(H,10,11)
InChIKey
PSFZNYTZFAOCFH-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NC(C(=O)O)(C)C
Isomeric Smiles
C(C(=O)O)(NC(=O)CCl)(C)C
Calculated Properties
JChem
Acid pKa
3.620116
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.665702
LogD (pH = 7.4)
-3.125698
Log P
0.21024498
Molar Refractivity
39.4076
Polarizability
15.533811
Polar Surface Area
66.4
Rotatable Bonds
3
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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