Molecule

ID:112409

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₂
Molecular Mass
137.13598
Exact Mass
137.04767847
Charge
0
InChI
InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)
InChIKey
DCGLLVNYKPKJDK-UHFFFAOYSA-N
Canonic Smiles
O=CNc1ccccc1O
Isomeric Smiles
Oc1ccccc1NC=O
Calculated Properties
JChem
Acid pKa
8.804386
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.8584781
LogD (pH = 7.4)
0.84201604
Log P
0.85869217
Molar Refractivity
38.4114
Polarizability
13.982462
Polar Surface Area
49.33
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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