Molecule

ID:44886

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c1-5(10)9-6-2-3-8-4-7(6)11/h2-4,11H,1H3,(H,8,9,10)
InChIKey
OCYJPTFYALGHAX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccncc1O
Isomeric Smiles
c1cncc(c1NC(=O)C)O
Calculated Properties
JChem
Acid pKa
7.994264
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8042941
LogD (pH = 7.4)
-0.42852214
Log P
-0.31028157
Molar Refractivity
40.745
Polarizability
14.9517565
Polar Surface Area
62.22
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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