Molecule

ID:71828

General Information
Structure
Molecular Formula
C₅H₁₁Cl₂N₃
Molecular Mass
184.06694
Exact Mass
183.03300273
Charge
0
InChI
InChI=1S/C5H9N3.2ClH/c6-3-1-5-2-4-7-8-5;;/h2,4H,1,3,6H2,(H,7,8);2*1H
InChIKey
BUXCUOWXTOKEMQ-UHFFFAOYSA-N
Canonic Smiles
NCCc1cc[nH]n1.Cl.Cl
Isomeric Smiles
[nH]1nc(cc1)CCN.Cl.Cl
Calculated Properties
JChem
LogD (pH = 7.4)
-1.97
LogD (pH = 5.5)
-3.21
Log P
-0.28
Rotatable Bonds
2
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.11
Polar Surface Area
54.70
Polarizability
12.05
Molar Refractivity
32.40
LOG S
0.04
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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