Molecule

ID:68497

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c9-6(10)1-5-2-7-4-8-3-5/h2-4H,1H2,(H,9,10)
InChIKey
HEEUMCHKVXTQIP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cncnc1
Isomeric Smiles
c1ncc(cn1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.167157
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.6489003
LogD (pH = 7.4)
-3.768402
Log P
-0.31251624
Molar Refractivity
34.0299
Polarizability
12.8039465
Polar Surface Area
63.08
Rotatable Bonds
2
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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