Molecule

ID:74118

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-7-9(13)5-4-8-10(14)6-12(2,3)15-11(7)8/h4-5,13H,6H2,1-3H3
InChIKey
OGVKPSHYVRAUCB-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)(C)Oc2c1ccc(c2C)O
Isomeric Smiles
O1C(CC(=O)c2c1c(c(cc2)O)C)(C)C
Calculated Properties
JChem
Acid pKa
8.231433
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2177715
LogD (pH = 7.4)
2.1592612
Log P
2.2185717
Molar Refractivity
57.1434
Polarizability
21.91102
Polar Surface Area
46.53
Rotatable Bonds
0
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