Molecule

ID:68065

General Information
Structure
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Molecular Formula
C₅H₁₁Cl₂N₃
Molecular Mass
184.06694
Exact Mass
183.03300273
Charge
0
InChI
InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H
InChIKey
PPZMYIBUHIPZOS-UHFFFAOYSA-N
Canonic Smiles
NCCc1nc[nH]c1.Cl.Cl
Isomeric Smiles
c1nc(c[nH]1)CCN.Cl.Cl
Calculated Properties
Provided by Enamine
CLogP
-0.97
H Donor
2
Polar Surface Area
54.70
Rotatable Bonds
2
JChem
Polar Surface Area
54.70
H Donor
2
H Acceptors
2
Rotatable Bonds
2
Lipinski's Rule of Five
true
Log P
-0.70
LogD (pH = 5.5)
-4.29
LogD (pH = 7.4)
-2.71
Acid pKa
14.46
Molar Refractivity
31.66
Polarizability
12.21
LOG S
-0.09
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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