Molecule

ID:2732

General Information
Structure
MolImage
Molecular Formula
C₅H₄N₄O
Molecular Mass
136.11146
Exact Mass
136.03851077
Charge
0
InChI
InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10)
InChIKey
JFZSDNLQDTYVEE-UHFFFAOYSA-N
Canonic Smiles
Oc1ncnc2c1n[nH]c2
Isomeric Smiles
Oc1ncnc2c[nH]nc12
Calculated Properties
JChem
Acid pKa
11.420404
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.42451274
LogD (pH = 7.4)
-0.42455235
Log P
-0.4245116
Molar Refractivity
34.0863
Polarizability
13.199622
Polar Surface Area
71.79
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.5
LOG S
-1.07
Solubility (Water)
1.16e+01 g/l
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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