Molecule

ID:21904

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₂
Molecular Mass
126.11334
Exact Mass
126.04292744
Charge
0
InChI
InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
InChIKey
WSMQKESQZFQMFW-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(n[nH]1)C(=O)O
Isomeric Smiles
c1(n[nH]c(c1)C)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.93
LogD (pH = 5.5)
-1.78
Log P
0.52
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.18
Polar Surface Area
65.98
Polarizability
11.82
Molar Refractivity
31.78
LOG S
-0.58
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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