Molecule

ID:28664

General Information
Structure
Molecular Formula
C₆H₄N₄O₂
Molecular Mass
164.12156
Exact Mass
164.03342539
Charge
0
InChI
InChI=1S/C6H4N4O2/c11-6(12)4-2-1-3-10-5(4)7-8-9-10/h1-3H,(H,11,12)
InChIKey
BKZFNODHBZANJT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccn2c1nnn2
Isomeric Smiles
c12c(C(=O)O)cccn1nnn2
Calculated Properties
JChem
Acid pKa
3.3359914
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6881363
LogD (pH = 7.4)
-2.957711
Log P
0.4605155
Molar Refractivity
51.407
Polarizability
14.03776
Polar Surface Area
80.38
Rotatable Bonds
1
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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