Molecule

ID:33062

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c12-9(13)6-11-8-4-2-1-3-7(8)5-10-11/h1-5H,6H2,(H,12,13)
InChIKey
ZNRZBEVYWWQQMN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1ncc2c1cccc2
Isomeric Smiles
n1(ncc2c1cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9557195
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6548822
LogD (pH = 7.4)
-2.286397
Log P
0.89796704
Molar Refractivity
57.3737
Polarizability
18.827744
Polar Surface Area
55.12
Rotatable Bonds
2
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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