Molecule

ID:13448

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₂
Molecular Mass
126.11334
Exact Mass
126.04292744
Charge
0
InChI
InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)
InChIKey
QAFBDRSXXHEXGB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cncc1
Isomeric Smiles
c1ncn(c1)CC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.95
LogD (pH = 5.5)
-1.28
Log P
-1.26
Rotatable Bonds
2
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.49
Polar Surface Area
55.12
Polarizability
11.40
Molar Refractivity
29.99
LOG S
0.25
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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