Molecule

ID:34929

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₄O₂
Molecular Mass
154.12674
Exact Mass
154.04907545
Charge
0
InChI
InChI=1S/C5H6N4O2/c6-3-1-8-2-4(5(3)7)9(10)11/h1-2H,6H2,(H2,7,8)
InChIKey
OMUADEPNIQXNRG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cncc(c1N)N
Isomeric Smiles
[N+](=O)(c1c(c(N)cnc1)N)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.35117567
LogD (pH = 7.4)
-0.3128116
Log P
-0.31229433
Molar Refractivity
39.6224
Polarizability
13.698953
Polar Surface Area
108.07
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
19.31469
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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