Molecule

ID:13859

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₂
Molecular Mass
126.11334
Exact Mass
126.04292744
Charge
0
InChI
InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)
InChIKey
HLYYXPDTFLUERX-UHFFFAOYSA-N
Canonic Smiles
Cc1n[nH]cc1C(=O)O
Isomeric Smiles
c1(c(n[nH]c1)C)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.38
LogD (pH = 5.5)
-2.20
Log P
-0.28
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.32
Polar Surface Area
65.98
Polarizability
11.60
Molar Refractivity
31.59
LOG S
-0.27
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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