Molecule

ID:48703

General Information
Structure
MolImage
Molecular Formula
C₅H₁₃ClN₂O₂
Molecular Mass
168.62192
Exact Mass
168.06655535
Charge
0
InChI
InChI=1S/C5H12N2O2.ClH/c1-7(2-3-8)5(9)4-6;/h8H,2-4,6H2,1H3;1H
InChIKey
NCFBKDHGVQRFGB-UHFFFAOYSA-N
Canonic Smiles
OCCN(C(=O)CN)C.Cl
Isomeric Smiles
C(=O)(N(CCO)C)CN.Cl
Calculated Properties
JChem
Acid pKa
15.574783
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.685294
LogD (pH = 7.4)
-3.0012457
Log P
-2.197168
Molar Refractivity
33.9113
Polarizability
13.33517
Polar Surface Area
66.56
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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