Molecule

ID:80603

General Information
Structure
MolImage
Molecular Formula
C₆H₇ClN₂O
Molecular Mass
158.58558
Exact Mass
158.02469053
Charge
0
InChI
InChI=1S/C6H7ClN2O/c1-4-3-5(6(7)10)8-9(4)2/h3H,1-2H3
InChIKey
BADBQYAILRGCBB-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1nn(c(c1)C)C
Isomeric Smiles
n1c(cc(n1C)C)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1774285
LogD (pH = 7.4)
1.17743
Log P
1.17743
Molar Refractivity
50.8538
Polarizability
14.51058
Polar Surface Area
34.89
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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