Molecule

ID:102651

General Information
Structure
MolImage
Molecular Formula
C₆H₇ClN₂O
Molecular Mass
158.58558
Exact Mass
158.02469053
Charge
0
InChI
InChI=1S/C6H6N2O.ClH/c7-6(9)5-2-1-3-8-4-5;/h1-4H,(H2,7,9);1H
InChIKey
OBLVPWTUALCMGD-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cccnc1.Cl
Isomeric Smiles
Cl.NC(=O)c1cccnc1
Calculated Properties
JChem
Acid pKa
13.385762
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.39905858
LogD (pH = 7.4)
-0.39385277
Log P
-0.3937863
Molar Refractivity
32.9795
Polarizability
12.277602
Polar Surface Area
55.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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