Molecule

ID:320

General Information
Structure
MolImage
Molecular Formula
C₅H₄N₄O
Molecular Mass
136.11146
Exact Mass
136.03851077
Charge
0
InChI
InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
InChIKey
OFCNXPDARWKPPY-UHFFFAOYSA-N
Canonic Smiles
O=c1ncnc2c1c[nH][nH]2
Isomeric Smiles
O=c1ncnc2[nH][nH]cc12
Calculated Properties
JChem
Acid pKa
7.828742
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.7607173
LogD (pH = 7.4)
-1.8863033
Log P
-1.7583064
Molar Refractivity
54.2426
Polarizability
12.140558
Polar Surface Area
65.85
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.72
LOG S
-1.36
Solubility (Water)
5.88e+00 g/l
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
No Data Available
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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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