Molecule

ID:34848

General Information
Structure
Molecular Formula
C₉H₈O₃
Molecular Mass
164.15802
Exact Mass
164.04734412
Charge
0
InChI
InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
InChIKey
KKSDGJDHHZEWEP-SNAWJCMRSA-N
Canonic Smiles
OC(=O)/C=C/c1cccc(c1)O
Isomeric Smiles
C(=O)(/C=C/c1cc(O)ccc1)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.37
LogD (pH = 5.5)
0.25
Log P
1.83
Rotatable Bonds
2
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.92
Polar Surface Area
57.53
Polarizability
16.37
Molar Refractivity
45.04
LOG S
-1.68
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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