Molecule

ID:70476

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClN₃O
Molecular Mass
169.56846
Exact Mass
169.00428944
Charge
0
InChI
InChI=1S/C6H4ClN3O/c1-11-5-4(2-8)3-9-6(7)10-5/h3H,1H3
InChIKey
YIGFAXAWUVBGGI-UHFFFAOYSA-N
Canonic Smiles
COc1nc(Cl)ncc1C#N
Isomeric Smiles
c1(nc(c(cn1)C#N)OC)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2511683
LogD (pH = 7.4)
1.2511683
Log P
1.2511683
Molar Refractivity
40.7192
Polarizability
15.008381
Polar Surface Area
58.8
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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