Molecule

ID:123468

General Information
Structure
MolImage
Molecular Formula
C₅H₈ClN₃
Molecular Mass
145.59012
Exact Mass
145.04067495
Charge
0
InChI
InChI=1S/C5H8ClN3/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H,7,8,9)
InChIKey
JDIJNDYVYVYVND-UHFFFAOYSA-N
Canonic Smiles
CC(c1[nH]nc(n1)Cl)C
Isomeric Smiles
n1c([nH]nc1Cl)C(C)C
Calculated Properties
JChem
Acid pKa
8.835126
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8658489
LogD (pH = 7.4)
1.8507766
Log P
1.8660474
Molar Refractivity
38.0602
Polarizability
13.767172
Polar Surface Area
41.57
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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