Molecule

ID:1099

General Information
Structure
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Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)
InChIKey
NRNCYVBFPDDJNE-UHFFFAOYSA-N
Canonic Smiles
O=C1N=C(OC1c1ccccc1)N
Isomeric Smiles
O1C(c2ccccc2)C(=O)N=C1N
Calculated Properties
JChem
LogD (pH = 7.4)
0.80
LogD (pH = 5.5)
0.80
Log P
0.80
Rotatable Bonds
1
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
11.33
Polar Surface Area
64.68
Polarizability
17.11
Molar Refractivity
45.70
LOG S
-2.22
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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