Molecule

ID:106970

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₆O₆
Molecular Mass
284.18572
Exact Mass
284.05053201
Charge
0
InChI
InChI=1S/C8H5N5O6.H3N/c14-3-1(4(15)11-7(18)10-3)9-2-5(16)12-8(19)13-6(2)17;/h(H2,10,11,14,15,18)(H3,12,13,16,17,19);1H3
InChIKey
LJYRLGOJYKPILZ-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=O)C(=Nc2c([O-])[nH]c(=O)[nH]c2=O)C(=O)N1.[NH4+]
Isomeric Smiles
[NH4+].[O-]c1c(N=C2C(=O)NC(=O)NC2=O)c(=O)[nH]c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
5.460801
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.9791399
LogD (pH = 7.4)
-3.8407102
Log P
-1.6559759
Molar Refractivity
75.2296
Polarizability
20.326544
Polar Surface Area
168.89
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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