Molecule

ID:41776

General Information
Structure
MolImage
Molecular Formula
C₅H₃ClN₄
Molecular Mass
154.55712
Exact Mass
154.0046238
Charge
0
InChI
InChI=1S/C5H3ClN4/c6-5-9-2-3(1-7)4(8)10-5/h2H,(H2,8,9,10)
InChIKey
WDHFCSOENXEMRC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(nc1N)Cl
Isomeric Smiles
n1c(c(cnc1Cl)C#N)N
Calculated Properties
JChem
Acid pKa
17.891218
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5799134
LogD (pH = 7.4)
0.57991356
Log P
0.57991356
Molar Refractivity
38.9564
Polarizability
13.610534
Polar Surface Area
75.59
Rotatable Bonds
0
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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