Molecule

ID:17372

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c13-12(14)9-3-5-10(6-4-9)16-8-11-2-1-7-15-11/h3-6,11H,1-2,7-8H2,(H,13,14)
InChIKey
NWLNPDFDAPBKDB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)OCC1CCCO1
Isomeric Smiles
c1(ccc(cc1)C(=O)O)OCC1CCCO1
Calculated Properties
JChem
Acid pKa
4.35884
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.72206295
LogD (pH = 7.4)
-1.0276392
Log P
1.8917465
Molar Refractivity
58.0321
Polarizability
22.532085
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