Molecule

ID:33072

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₂
Molecular Mass
151.16256
Exact Mass
151.06332853
Charge
0
InChI
InChI=1S/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)
InChIKey
NPKSPKHJBVJUKB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNc1ccccc1
Isomeric Smiles
C(=O)(CNc1ccccc1)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.24
LogD (pH = 5.5)
-0.81
Log P
-0.81
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.66
Polar Surface Area
49.33
Polarizability
15.47
Molar Refractivity
42.34
LOG S
-1.46
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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