Molecule

ID:113084

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c1-13-9-6-8(11)4-3-7(9)5-10(12)14-2/h3-4,6,11H,5H2,1-2H3
InChIKey
SCOSZCWSRTXCQS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1ccc(cc1OC)O
Isomeric Smiles
c1(c(cc(cc1)O)OC)CC(=O)OC
Calculated Properties
JChem
Acid pKa
9.452179
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2956034
LogD (pH = 7.4)
1.2918409
Log P
1.2956516
Molar Refractivity
50.5788
Polarizability
19.769611
Polar Surface Area
55.76
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