Molecule

ID:134806

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₂
Molecular Mass
142.10384903
Exact Mass
142.07255852
Charge
0
InChI
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,7+1
InChIKey
WLJVXDMOQOGPHL-ZXJNGCBISA-N
Canonic Smiles
OC(=O)C[13c]1[13cH][13cH][13cH][13cH][13cH]1
Isomeric Smiles
[13cH]1[13cH][13cH][13c]([13cH][13cH]1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.5469437
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6132117
LogD (pH = 7.4)
-1.1596477
Log P
1.6109941
Molar Refractivity
37.3656
Polarizability
14.518331
Polar Surface Area
37.3
Rotatable Bonds
2
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