Molecule

ID:89278

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)
InChIKey
ITECRQOOEQWFPE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(C(=O)O)O
Isomeric Smiles
OC(c1ccc(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.427986
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3226246
LogD (pH = 7.4)
-2.657506
Log P
0.73816437
Molar Refractivity
45.167
Polarizability
17.708996
Polar Surface Area
66.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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