Molecule

ID:79554

General Information
Structure
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-13-5-9(12)7-3-2-6(10)4-8(7)11/h2-4,10-11H,5H2,1H3
InChIKey
LEBDSTPTUMQDQU-UHFFFAOYSA-N
Canonic Smiles
COCC(=O)c1ccc(cc1O)O
Isomeric Smiles
O=C(c1ccc(cc1O)O)COC
Calculated Properties
JChem
Acid pKa
7.8006773
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3974885
LogD (pH = 7.4)
1.2554371
Log P
1.3996412
Molar Refractivity
46.876
Polarizability
17.854248
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation