Molecule

ID:51028

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O
Molecular Mass
150.13804
Exact Mass
150.05416083
Charge
0
InChI
InChI=1S/C6H6N4O/c1-3-4-5(10-9-3)7-2-8-6(4)11/h2H,1H3,(H2,7,8,9,10,11)
InChIKey
GPHQGGGMWLLWMC-UHFFFAOYSA-N
Canonic Smiles
Cc1n[nH]c2c1c(O)ncn2
Isomeric Smiles
n1[nH]c2c(c(ncn2)O)c1C
Calculated Properties
JChem
Acid pKa
9.198136
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.1623261
LogD (pH = 7.4)
0.15582453
Log P
0.16252176
Molar Refractivity
39.5759
Polarizability
14.602856
Polar Surface Area
74.69
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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