Molecule

ID:68374

General Information
Structure
MolImage
Molecular Formula
C₅H₆ClN₃
Molecular Mass
143.57424
Exact Mass
143.02502489
Charge
0
InChI
InChI=1S/C5H6ClN3/c1-3-2-8-5(7)9-4(3)6/h2H,1H3,(H2,7,8,9)
InChIKey
UDBZUFZWXJJBAL-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(c(n1)Cl)C
Isomeric Smiles
c1(nc(c(cn1)C)Cl)N
Calculated Properties
JChem
Acid pKa
17.019287
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2348673
LogD (pH = 7.4)
1.2372088
Log P
1.2372388
Molar Refractivity
38.276
Polarizability
13.432824
Polar Surface Area
51.8
Rotatable Bonds
0
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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