Molecule

ID:69100

General Information
Structure
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Molecular Formula
C₇H₆O₃
Molecular Mass
138.12074
Exact Mass
138.03169405
Charge
0
InChI
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
InChIKey
IBGBGRVKPALMCQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)O)O
Isomeric Smiles
C(=O)c1cc(c(cc1)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
0.81
LogD (pH = 5.5)
1.07
Log P
1.08
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.46
Polar Surface Area
57.53
Polarizability
12.86
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
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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