Molecule

ID:30456

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄O₃
Molecular Mass
230.25916
Exact Mass
230.09429431
Charge
0
InChI
InChI=1S/C14H14O3/c15-14(16)10-12(13-7-4-8-17-13)9-11-5-2-1-3-6-11/h1-8,12H,9-10H2,(H,15,16)
InChIKey
JHHKVXLMSCXJQL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccco1)Cc1ccccc1
Isomeric Smiles
c1(C(CC(=O)O)Cc2ccccc2)occc1
Calculated Properties
JChem
Acid pKa
4.6707854
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0148888
LogD (pH = 7.4)
0.23708102
Log P
2.9032474
Molar Refractivity
63.6791
Polarizability
24.661295
Polar Surface Area
50.44
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