Molecule

ID:121929

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O
Molecular Mass
150.13804
Exact Mass
150.05416083
Charge
0
InChI
InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)
InChIKey
INVVMIXYILXINW-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(=O)n2c([nH]1)ncn2
Isomeric Smiles
n12c(ncn2)[nH]c(cc1=O)C
Calculated Properties
JChem
Acid pKa
10.567848
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.21607508
LogD (pH = 7.4)
0.21579833
Log P
0.21607861
Molar Refractivity
42.0401
Polarizability
13.919438
Polar Surface Area
59.81
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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