Molecule

ID:28233

General Information
Structure
Molecular Formula
C₇H₇ClN₂O
Molecular Mass
170.59628
Exact Mass
170.02469053
Charge
0
InChI
InChI=1S/C7H7ClN2O/c1-5(11)10-6-3-2-4-9-7(6)8/h2-4H,1H3,(H,10,11)
InChIKey
KWZIDENWDCKKPW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccnc1Cl
Isomeric Smiles
c1(c(NC(=O)C)cccn1)Cl
Calculated Properties
JChem
Acid pKa
11.888622
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.81749976
LogD (pH = 7.4)
0.8174921
Log P
0.8175056
Molar Refractivity
44.6302
Polarizability
16.299463
Polar Surface Area
41.99
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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