Molecule

ID:90488

General Information
Structure
Molecular Formula
C₆H₉ClN₂O
Molecular Mass
160.60146
Exact Mass
160.0403406
Charge
0
InChI
InChI=1S/C6H8N2O.ClH/c7-4-5-2-1-3-6(9)8-5;/h1-3H,4,7H2,(H,8,9);1H
InChIKey
HOMZDUVBYKVPOU-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(n1)O.Cl
Isomeric Smiles
n1c(cccc1CN)O.Cl
Calculated Properties
JChem
Acid pKa
11.120055
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3035104
LogD (pH = 7.4)
-0.6359022
Log P
0.25370592
Molar Refractivity
34.1467
Polarizability
13.400612
Polar Surface Area
59.14
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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