Molecule

ID:27488

General Information
Structure
Molecular Formula
C₁₁H₁₂O₂
Molecular Mass
176.21178
Exact Mass
176.08372962
Charge
0
InChI
InChI=1S/C11H12O2/c1-3-7-13-11-6-4-5-10(8-11)9(2)12/h3-6,8H,1,7H2,2H3
InChIKey
ZRQBATDEVGIBAS-UHFFFAOYSA-N
Canonic Smiles
C=CCOc1cccc(c1)C(=O)C
Isomeric Smiles
c1(C(=O)C)cc(OCC=C)ccc1
Calculated Properties
JChem
Acid pKa
15.951796
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.104472
LogD (pH = 7.4)
2.104472
Log P
2.104472
Molar Refractivity
52.0867
Polarizability
20.023575
Polar Surface Area
26.3
Rotatable Bonds
4
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