Molecule

ID:64432

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)8-6-7-4-2-3-5-11(7)10-8/h2-6H,1H3
InChIKey
COIDYSXDRKQDJA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2n(n1)cccc2
Isomeric Smiles
c1(nn2c(c1)cccc2)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.69251
LogD (pH = 7.4)
1.6925102
Log P
1.6925102
Molar Refractivity
57.6312
Polarizability
18.38544
Polar Surface Area
43.6
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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