Molecule

ID:70798

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-12-8-3-6(11)4-9(13-2)7(8)5-10/h3-5,11H,1-2H3
InChIKey
HZWPJAZIRZFCGX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(O)cc(c1C=O)OC
Isomeric Smiles
C(=O)c1c(cc(cc1OC)O)OC
Calculated Properties
JChem
Acid pKa
7.429177
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0617944
LogD (pH = 7.4)
0.7830352
Log P
1.0668403
Molar Refractivity
47.5493
Polarizability
17.91173
Polar Surface Area
55.76
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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