Molecule

ID:89560

General Information
Structure
MolImage
Molecular Formula
C₆H₉ClN₂O
Molecular Mass
160.60146
Exact Mass
160.0403406
Charge
0
InChI
InChI=1S/C6H8N2O.ClH/c7-3-5-1-2-6(9)4-8-5;/h1-2,4,9H,3,7H2;1H
InChIKey
YPFRNWYSKHZEHA-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cn1)O.Cl
Isomeric Smiles
Oc1cnc(cc1)CN.Cl
Calculated Properties
JChem
Acid pKa
8.22152
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.0057976
LogD (pH = 7.4)
-1.4048797
Log P
-0.86730886
Molar Refractivity
33.8332
Polarizability
13.397962
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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