Molecule

ID:4137

General Information
Structure
Molecular Formula
C₈H₈O₂
Molecular Mass
136.14792
Exact Mass
136.0524295
Charge
0
InChI
InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKey
UYWQUFXKFGHYNT-UHFFFAOYSA-N
Canonic Smiles
O=COCc1ccccc1
Isomeric Smiles
O=COCc1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.5983227
LogD (pH = 7.4)
1.5983227
Log P
1.5983227
Molar Refractivity
37.5349
Polarizability
14.768285
Polar Surface Area
26.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.72
LOG S
-1.79
Solubility (Water)
2.20e+00 g/l
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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