Molecule
ID:67246
General Information
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c9-6(10)3-5-1-2-7-4-8-5/h1-2,4H,3H2,(H,9,10)
InChIKey
INKXJLOOBMPRMB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccncn1
Isomeric Smiles
C(=O)(Cc1ncncc1)O
Calculated Properties
JChem
Acid pKa
3.1535854
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.2739644
LogD (pH = 7.4)
-3.3843596
Log P
-0.047650836
Molar Refractivity
33.6579
Polarizability
12.804413
Polar Surface Area
63.08
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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