Molecule

ID:62250

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃ClN₂O₂
Molecular Mass
180.63262
Exact Mass
180.06655535
Charge
0
InChI
InChI=1S/C6H12N2O2.ClH/c1-7-6(9)5-4-8-2-3-10-5;/h5,8H,2-4H2,1H3,(H,7,9);1H
InChIKey
ORTYLOZJNITOEM-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)C1CNCCO1.Cl
Isomeric Smiles
C(=O)(C1OCCNC1)NC.Cl
Calculated Properties
JChem
Acid pKa
15.4156885
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.4983807
LogD (pH = 7.4)
-1.8019032
Log P
-1.3047059
Molar Refractivity
36.3167
Polarizability
14.520407
Polar Surface Area
50.36
Rotatable Bonds
1
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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