Molecule

ID:66229

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₃
Molecular Mass
234.29092
Exact Mass
234.12559444
Charge
0
InChI
InChI=1S/C14H16O2.H2O/c15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11;/h6-11H,1-5H2;1H2
InChIKey
BYPHDBHOPFJXBM-UHFFFAOYSA-N
Canonic Smiles
O=CC(=O)c1ccc(cc1)C1CCCCC1.O
Isomeric Smiles
C(=O)(C=O)c1ccc(cc1)C1CCCCC1.O
Calculated Properties
JChem
Acid pKa
14.433079
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7355533
LogD (pH = 7.4)
3.7355533
Log P
3.7355533
Molar Refractivity
63.5087
Polarizability
24.372372
Polar Surface Area
34.14
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