Molecule

ID:82118

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O
Molecular Mass
150.13804
Exact Mass
150.05416083
Charge
0
InChI
InChI=1S/C6H6N4O/c1-10-5-4(2-9-10)6(11)8-3-7-5/h2-3H,1H3,(H,7,8,11)
InChIKey
CDJQIJFWTUEUFF-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc2c1nc[nH]c2=O
Isomeric Smiles
n1cc2c(n1C)nc[nH]c2=O
Calculated Properties
JChem
Acid pKa
9.543222
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7581427
LogD (pH = 7.4)
-0.76086277
Log P
-0.7581071
Molar Refractivity
51.0561
Polarizability
13.660185
Polar Surface Area
59.28
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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