Molecule
ID:122888
General Information
Molecular Formula
C₁₆H₁₈O₃
Molecular Mass
258.31232
Exact Mass
258.12559444
Charge
0
InChI
InChI=1S/C16H18O3/c1-16(2)9-14(18)12(15(19)10-16)8-13(17)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
InChIKey
OOBBEPNMTKNHOM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)CC1C(=O)CC(CC1=O)(C)C
Isomeric Smiles
C1(C(=O)CC(CC1=O)(C)C)CC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.241389
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8295214
LogD (pH = 7.4)
2.8289087
Log P
2.8295293
Molar Refractivity
72.6223
Polarizability
28.21102
Polar Surface Area
51.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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
Loading...
Bioactivity
Loading...