Molecule

ID:54944

General Information
Structure
Molecular Formula
C₈H₁₇ClN₂O₂
Molecular Mass
208.68578
Exact Mass
208.09785547
Charge
0
InChI
InChI=1S/C8H16N2O2.ClH/c1-8(2,3)12-7(11)10-6-4-9-5-6;/h6,9H,4-5H2,1-3H3,(H,10,11);1H
InChIKey
VLOLOLUAVFGUTD-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC1CNC1.Cl
Isomeric Smiles
C(=O)(NC1CNC1)OC(C)(C)C.Cl
Calculated Properties
JChem
Acid pKa
14.538144
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.6983998
LogD (pH = 7.4)
-1.320603
Log P
0.39047724
Molar Refractivity
45.2174
Polarizability
18.182564
Polar Surface Area
50.36
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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