Molecule

ID:3700

General Information
Structure
MolImage
Molecular Formula
C₅H₄N₄O
Molecular Mass
136.11146
Exact Mass
136.03851077
Charge
0
InChI
InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
InChIKey
FDGQSTZJBFJUBT-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]cnc2c1nc[nH]2
Isomeric Smiles
O=c1[nH]cnc2[nH]cnc12
Calculated Properties
JChem
Acid pKa
8.524195
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8796391
LogD (pH = 7.4)
-0.90742445
Log P
-0.8792696
Molar Refractivity
36.0452
Polarizability
11.929484
Polar Surface Area
70.14
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.86
LOG S
-1.43
Solubility (Water)
5.16e+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
No Data Available
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Molecule Details
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References
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Bioactivity
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