Molecule

ID:131568

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₂
Molecular Mass
163.11781193
Exact Mass
163.08278047
Charge
0
InChI
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/i2+2,3+2,4+2,5+2,7+2,8+2
InChIKey
RZVAJINKPMORJF-ANARQPDSSA-N
Canonic Smiles
CC(=O)N[14c]1[14cH][14cH][14c]([14cH][14cH]1)O
Isomeric Smiles
CC(=O)N[14c]1[14cH][14cH][14c]([14cH][14cH]1)O
Calculated Properties
JChem
Acid pKa
9.464366
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.907344
LogD (pH = 7.4)
0.9036841
Log P
0.90739083
Molar Refractivity
42.9019
Polarizability
15.815965
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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