Molecule

ID:78131

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c7-6(10)5-4(9)2-1-3-8-5/h1-3,9H,(H2,7,10)
InChIKey
VIHUZJYFQOEUMI-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ncccc1O
Isomeric Smiles
n1c(c(ccc1)O)C(=O)N
Calculated Properties
JChem
Acid pKa
7.5618343
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.334771
LogD (pH = 7.4)
0.11744354
Log P
0.33849868
Molar Refractivity
34.5884
Polarizability
12.940092
Polar Surface Area
76.21
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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