Molecule

ID:75355

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-13-8-4-2-7(3-5-8)9(6-10)11-12/h2-5,12H,1H3
InChIKey
OBBCKURUVDIXIC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/C(=N/O)/C#N
Isomeric Smiles
O(c1ccc(cc1)/C(=N/O)/C#N)C
Calculated Properties
JChem
Acid pKa
7.4290833
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5618473
LogD (pH = 7.4)
1.2818818
Log P
1.5669116
Molar Refractivity
47.5199
Polarizability
17.78715
Polar Surface Area
65.61
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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