Molecule

ID:59960

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₄O₃
Molecular Mass
170.12614
Exact Mass
170.04399007
Charge
0
InChI
InChI=1S/C5H6N4O3/c1-9-3(6)2(8-12)4(10)7-5(9)11/h6H2,1H3,(H,7,10,11)
InChIKey
AHOWVSJPUQTRNN-UHFFFAOYSA-N
Canonic Smiles
O=Nc1c(=O)[nH]c(=O)n(c1N)C
Isomeric Smiles
n1(c(c(c(=O)[nH]c1=O)N=O)N)C
Calculated Properties
JChem
Acid pKa
8.101535
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4333282
LogD (pH = 7.4)
-1.510026
Log P
-1.4322548
Molar Refractivity
47.3477
Polarizability
13.856891
Polar Surface Area
104.86
Rotatable Bonds
1
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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