Molecule
ID:59064
General Information
Molecular Formula
C₅H₃ClN₄
Molecular Mass
154.55712
Exact Mass
154.0046238
Charge
0
InChI
InChI=1S/C5H3ClN4/c6-4-1-2-5(8-3-7)10-9-4/h1-2H,(H,8,10)
InChIKey
WUMNODZOFMYRIY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)NC#N
Isomeric Smiles
C(#N)Nc1nnc(Cl)cc1
Calculated Properties
JChem
Acid pKa
11.406698
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.64777696
LogD (pH = 7.4)
0.6477368
Log P
0.64777744
Molar Refractivity
41.0967
Polarizability
13.424875
Polar Surface Area
61.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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