Molecule

ID:136387

General Information
Structure
Molecular Formula
C₈H₁₀ClNO
Molecular Mass
171.6241
Exact Mass
171.04509163
Charge
0
InChI
InChI=1S/C8H9NO.ClH/c1-6-3-4-8(7(2)10)9-5-6;/h3-5H,1-2H3;1H
InChIKey
GBXUOWJYJXVCLL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(nc1)C(=O)C.Cl
Isomeric Smiles
Cc1ccc(nc1)C(=O)C.Cl
Calculated Properties
JChem
Acid pKa
15.161575
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2104719
LogD (pH = 7.4)
1.2124671
Log P
1.2124926
Molar Refractivity
38.9731
Polarizability
14.932738
Polar Surface Area
29.96
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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