Molecule

ID:84236

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
IHKNLPPRTQQACK-UHFFFAOYSA-N
Canonic Smiles
O=C1ON=C(C1)c1ccccc1
Isomeric Smiles
N1=C(c2ccccc2)CC(=O)O1
Calculated Properties
JChem
Acid pKa
8.589782
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7980947
LogD (pH = 7.4)
1.77164
Log P
1.7988403
Molar Refractivity
43.1344
Polarizability
16.607162
Polar Surface Area
38.66
Rotatable Bonds
1
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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