Molecule

ID:17838

General Information
Structure
Molecular Formula
C₄H₈ClN₃
Molecular Mass
133.57942
Exact Mass
133.04067495
Charge
0
InChI
InChI=1S/C4H7N3.ClH/c1-3-4(5)2-6-7-3;/h2H,5H2,1H3,(H,6,7);1H
InChIKey
UPCGPFOFJCKUEV-UHFFFAOYSA-N
Canonic Smiles
Nc1c[nH]nc1C.Cl
Isomeric Smiles
c1(c(n[nH]c1)C)N.Cl
Calculated Properties
JChem
Acid pKa
18.557104
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.42076203
LogD (pH = 7.4)
-0.42013398
Log P
-0.420126
Molar Refractivity
29.0373
Polarizability
10.04361
Polar Surface Area
54.7
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
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Molecule Details
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References
Bioactivity
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