Molecule

ID:67199

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O
Molecular Mass
150.13804
Exact Mass
150.05416083
Charge
0
InChI
InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)
InChIKey
OLAFFPNXVJANFR-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]c(=O)c2c(n1)[nH]cc2
Isomeric Smiles
c1(nc2c(c(=O)[nH]1)cc[nH]2)N
Calculated Properties
JChem
Acid pKa
11.106873
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.1312743
LogD (pH = 7.4)
-0.354817
Log P
-0.33376324
Molar Refractivity
40.2008
Polarizability
13.909578
Polar Surface Area
83.27
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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
Bioactivity
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