Molecule

ID:6713

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)
InChIKey
BWXLCOBSWMQCGP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1O)CC(=O)O
Isomeric Smiles
c1c(c(cc(c1)CC(=O)O)O)OC
Calculated Properties
JChem
LogD (pH = 7.4)
-2.14
LogD (pH = 5.5)
-0.61
Log P
1.15
Rotatable Bonds
3
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.74
Polar Surface Area
66.76
Polarizability
17.72
Molar Refractivity
45.81
LOG S
-0.69
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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