Molecule

ID:71647

General Information
Structure
MolImage
Molecular Formula
C₆H₉ClN₂O
Molecular Mass
160.60146
Exact Mass
160.0403406
Charge
0
InChI
InChI=1S/C6H8N2O.ClH/c1-2-5-3-7-6(9)8-4-5;/h3-4H,2H2,1H3,(H,7,8,9);1H
InChIKey
WIPOCQXMAZCVTA-UHFFFAOYSA-N
Canonic Smiles
CCc1cnc(nc1)O.Cl
Isomeric Smiles
c1c(cnc(n1)O)CC.Cl
Calculated Properties
JChem
Acid pKa
13.997722
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3829461
LogD (pH = 7.4)
1.3829461
Log P
1.3829463
Molar Refractivity
34.2914
Polarizability
12.768215
Polar Surface Area
46.01
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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