Molecule

ID:108137

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O
Molecular Mass
170.59628
Exact Mass
170.02469053
Charge
0
InChI
InChI=1S/C7H7ClN2O/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKey
ASPIQYFYSMQBHA-UHFFFAOYSA-N
Canonic Smiles
NC(=O)Nc1ccccc1Cl
Isomeric Smiles
NC(=O)Nc1ccccc1Cl
Calculated Properties
JChem
Acid pKa
12.325837
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.4814552
LogD (pH = 7.4)
1.4814504
Log P
1.4814553
Molar Refractivity
44.4025
Polarizability
16.419683
Polar Surface Area
55.12
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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