Molecule

ID:119439

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-3-9-17-13-10(7-8-12(14)15)5-4-6-11(13)16-2/h4-8H,3,9H2,1-2H3,(H,14,15)/b8-7+
InChIKey
KPSQXFCUDMQQNG-BQYQJAHWSA-N
Canonic Smiles
CCCOc1c(cccc1OC)/C=C/C(=O)O
Isomeric Smiles
C(=C\C(=O)O)/c1c(c(OC)ccc1)OCCC
Calculated Properties
JChem
Acid pKa
4.089651
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2764512
LogD (pH = 7.4)
-0.40534157
Log P
2.7000742
Molar Refractivity
65.2589
Polarizability
24.924063
Polar Surface Area
55.76
Rotatable Bonds
6
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