Molecule

ID:69600

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O
Molecular Mass
134.13534
Exact Mass
134.04801282
Charge
0
InChI
InChI=1S/C7H6N2O/c10-5-1-2-6-7(3-5)9-4-8-6/h1-4,10H,(H,8,9)
InChIKey
KRKSOBREFNTJJY-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)nc[nH]2
Isomeric Smiles
c1nc2c([nH]1)ccc(c2)O
Calculated Properties
JChem
LogD (pH = 7.4)
0.92
LogD (pH = 5.5)
0.33
Log P
0.96
Rotatable Bonds
0
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
6.28
Polar Surface Area
48.91
Polarizability
13.20
Molar Refractivity
36.95
LOG S
-1.48
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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