Molecule

ID:17625

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁Cl₂N₃
Molecular Mass
184.06694
Exact Mass
183.03300273
Charge
0
InChI
InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-8-4-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H
InChIKey
QRNKXBTUKXAGHN-UHFFFAOYSA-N
Canonic Smiles
NCCc1c[nH]nc1.Cl.Cl
Isomeric Smiles
c1(cn[nH]c1)CCN.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.522979
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.309903
LogD (pH = 7.4)
-2.5000746
Log P
-0.30814055
Molar Refractivity
32.9738
Polarizability
12.264745
Polar Surface Area
54.7
Rotatable Bonds
2
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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