Molecule

ID:12811

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,7H2,(H,9,10)
InChIKey
BYIORJAACCWFPU-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(cnc1)C(=O)O
Isomeric Smiles
c1(cncc(c1)C(=O)O)N
Calculated Properties
JChem
LogD (pH = 7.4)
-2.36
LogD (pH = 5.5)
-1.65
Log P
-1.63
Rotatable Bonds
1
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
0.20
Polar Surface Area
76.21
Polarizability
12.73
Molar Refractivity
35.86
LOG S
-0.13
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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