Molecule

ID:67632

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H2,7,8)(H,9,10)
InChIKey
JRZBTJVSAANBEV-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ncc1)C(=O)O
Isomeric Smiles
c1(cc(ccn1)N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.246582
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7100266
LogD (pH = 7.4)
-1.7207103
Log P
-1.710435
Molar Refractivity
35.4857
Polarizability
12.960807
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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