Molecule

ID:39973

General Information
Structure
MolImage
Molecular Formula
C₆H₇ClN₂O
Molecular Mass
158.58558
Exact Mass
158.02469053
Charge
0
InChI
InChI=1S/C6H7ClN2O/c1-4-5(3-10)6(7)9(2)8-4/h3H,1-2H3
InChIKey
SZRSMNYUEXXEBL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)nn(c1Cl)C
Isomeric Smiles
c1(c(n(nc1C)C)Cl)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.56393963
LogD (pH = 7.4)
0.56403255
Log P
0.56403375
Molar Refractivity
50.9428
Polarizability
14.560765
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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