Molecule

ID:79555

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₃
Molecular Mass
194.22706
Exact Mass
194.09429431
Charge
0
InChI
InChI=1S/C11H14O3/c1-3-4-8-5-6-9(13)10(7(2)12)11(8)14/h5-6,13-14H,3-4H2,1-2H3
InChIKey
NMAPMZGVYBPUKX-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(c(c1O)C(=O)C)O
Isomeric Smiles
O=C(c1c(ccc(c1O)CCC)O)C
Calculated Properties
JChem
Acid pKa
10.283535
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6263144
LogD (pH = 7.4)
3.625758
Log P
3.6263213
Molar Refractivity
54.6658
Polarizability
20.72629
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