Molecule

ID:92565

General Information
Structure
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-11-8(5-7(6-12)10-11)9-3-2-4-13-9/h2-6H,1H3
InChIKey
KKYBQGWJSPHUED-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nn(c(c1)c1ccco1)C
Isomeric Smiles
o1c(ccc1)c1cc(nn1C)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4156239
LogD (pH = 7.4)
1.4156245
Log P
1.4156245
Molar Refractivity
58.5648
Polarizability
18.619488
Polar Surface Area
48.03
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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