Molecule

ID:64511

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-13-9(12)7-4-2-3-6-5-10-11-8(6)7/h2-5H,1H3,(H,10,11)
InChIKey
GEWJEKADAXWFPY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc2c1[nH]nc2
Isomeric Smiles
c1(c2[nH]ncc2ccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.154858
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2996874
LogD (pH = 7.4)
1.2924006
Log P
1.2997847
Molar Refractivity
48.0984
Polarizability
19.063623
Polar Surface Area
54.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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