Molecule

ID:78439

General Information
Structure
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Molecular Formula
C₇H₆O₃
Molecular Mass
138.12074
Exact Mass
138.03169405
Charge
0
InChI
InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
InChIKey
CLFRCXCBWIQVRN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(O)ccc1O
Isomeric Smiles
O=Cc1c(ccc(c1)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
1.72
LogD (pH = 5.5)
1.73
Log P
1.73
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.16
Polar Surface Area
57.53
Polarizability
12.84
Molar Refractivity
36.60
LOG S
-0.50
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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