Molecule

ID:103952

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₅O₂
Molecular Mass
179.1362
Exact Mass
179.04432443
Charge
0
InChI
InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
InChIKey
GLKCOBIIZKYKFN-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]c(=O)c2c(n1)[nH]c(=O)cn2
Isomeric Smiles
Nc1nc2c(ncc(=O)[nH]2)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
7.4336586
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.4071964
LogD (pH = 7.4)
-1.6414976
Log P
-1.4003537
Molar Refractivity
52.0445
Polarizability
15.291848
Polar Surface Area
108.94
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
References
Bioactivity
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