Molecule

ID:120004

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-9(2)15-11-6-3-10(4-7-11)5-8-12(13)14/h3-4,6-7,9H,5,8H2,1-2H3,(H,13,14)
InChIKey
YMSXOGLLGCFBNH-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1)CCC(=O)O)C
Isomeric Smiles
C(=O)(CCc1ccc(OC(C)C)cc1)O
Calculated Properties
JChem
Acid pKa
4.0072093
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1687132
LogD (pH = 7.4)
-0.48364568
Log P
2.6712744
Molar Refractivity
57.5972
Polarizability
22.56297
Polar Surface Area
46.53
Rotatable Bonds
5
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