Molecule

ID:79542

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₃
Molecular Mass
192.21118
Exact Mass
192.07864424
Charge
0
InChI
InChI=1S/C11H12O3/c1-3-4-8-9(13)5-6-10(14)11(8)7(2)12/h3,5-6,13-14H,1,4H2,2H3
InChIKey
SKTNLXOVRHCAQS-UHFFFAOYSA-N
Canonic Smiles
C=CCc1c(O)ccc(c1C(=O)C)O
Isomeric Smiles
O=C(c1c(ccc(c1CC=C)O)O)C
Calculated Properties
JChem
Acid pKa
9.233101
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6722536
LogD (pH = 7.4)
2.6660402
Log P
2.6723335
Molar Refractivity
54.7099
Polarizability
20.553411
Polar Surface Area
57.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
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
Bioactivity
Navigation