Molecule

ID:84247

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂
Molecular Mass
149.14668
Exact Mass
149.04767847
Charge
0
InChI
InChI=1S/C8H7NO2/c10-8(6-9-11)7-4-2-1-3-5-7/h1-6,11H
InChIKey
MLNKXLRYCLKJSS-UHFFFAOYSA-N
Canonic Smiles
O/N=C/C(=O)c1ccccc1
Isomeric Smiles
N(=C\C(=O)c1ccccc1)/O
Calculated Properties
JChem
Acid pKa
6.7804003
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6079423
LogD (pH = 7.4)
0.92452025
Log P
1.6300437
Molar Refractivity
41.1388
Polarizability
15.483842
Polar Surface Area
49.66
Rotatable Bonds
2
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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