Molecule

ID:41560

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₄O
Molecular Mass
138.12734
Exact Mass
138.05416083
Charge
0
InChI
InChI=1S/C5H6N4O/c6-5(9-10)4-3-7-1-2-8-4/h1-3,10H,(H2,6,9)
InChIKey
QZHJCRJEMIFNNB-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\O)/c1cnccn1
Isomeric Smiles
C(=N\O)(/c1nccnc1)\N
Calculated Properties
JChem
Lipinski's Rule of Five
true
Acid pKa
8.916636
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.159145
LogD (pH = 7.4)
-1.1719273
Log P
-1.158962
Molar Refractivity
34.3944
Polarizability
12.985464
Polar Surface Area
84.39
Rotatable Bonds
1
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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