Molecule

ID:68686

General Information
Structure
Molecular Formula
C₈H₉NO₂
Molecular Mass
151.16256
Exact Mass
151.06332853
Charge
0
InChI
InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)
InChIKey
XKFIFYROMAAUDL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)N)C
Isomeric Smiles
C(=O)(c1cc(c(cc1)C)N)O
Calculated Properties
JChem
Acid pKa
4.98448
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.66211706
LogD (pH = 7.4)
-1.090009
Log P
1.1878865
Molar Refractivity
43.0558
Polarizability
15.568057
Polar Surface Area
63.32
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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