Molecule

ID:25781

General Information
Structure
MolImage
Molecular Formula
C₉H₆O₂
Molecular Mass
146.14274
Exact Mass
146.03677943
Charge
0
InChI
InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)
InChIKey
XNERWVPQCYSMLC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C#Cc1ccccc1
Isomeric Smiles
C(#Cc1ccccc1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.34
LogD (pH = 5.5)
-0.42
Log P
2.15
Rotatable Bonds
2
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
2.87
Polar Surface Area
37.30
Polarizability
14.95
Molar Refractivity
38.45
LOG S
-2.19
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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