Molecule

ID:108999

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-5-3-6(13-2)4-7(10)8(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)
InChIKey
QUCZMUVAQHIOID-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)c(c(c1)O)C(=O)O
Isomeric Smiles
COc1cc(C)c(C(=O)O)c(O)c1
Calculated Properties
JChem
Acid pKa
2.9789488
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.14870974
LogD (pH = 7.4)
-1.1440247
Log P
2.3330135
Molar Refractivity
46.7995
Polarizability
17.604675
Polar Surface Area
66.76
Rotatable Bonds
2
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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