Molecule

ID:67644

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₂
Molecular Mass
151.16256
Exact Mass
151.06332853
Charge
0
InChI
InChI=1S/C8H9NO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
InChIKey
XRSQZFJLEPBPOZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C)C(=O)O
Isomeric Smiles
C(=O)(c1c(cc(cc1)N)C)O
Calculated Properties
JChem
Acid pKa
4.6845994
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.38064265
LogD (pH = 7.4)
-1.3889748
Log P
1.1462191
Molar Refractivity
43.0558
Polarizability
15.568378
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation