Molecule

ID:38039

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀N₄O₂
Molecular Mass
170.1692
Exact Mass
170.08037558
Charge
0
InChI
InChI=1S/C6H10N4O2/c1-3-9-4(2)5(10(11)12)6(7)8-9/h3H2,1-2H3,(H2,7,8)
InChIKey
DXIVHKLPFKSHBB-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1C)[N+](=O)[O-])N
Isomeric Smiles
c1(c(nn(c1C)CC)N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
16.587353
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3127879
LogD (pH = 7.4)
1.3129884
Log P
1.3129909
Molar Refractivity
56.1941
Polarizability
15.627363
Polar Surface Area
86.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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