Molecule

ID:113496

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃KO₃
Molecular Mass
220.30672
Exact Mass
220.05017596
Charge
0
InChI
InChI=1S/C10H14O3.K/c1-9(2)6-3-4-10(5-6,7(9)11)8(12)13;/h6H,3-5H2,1-2H3,(H,12,13);/q;+1/p-1
InChIKey
OPHJNRKUNKEJKM-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)C12CCC(C1)C(C2=O)(C)C.[K+]
Isomeric Smiles
C12(C(=O)C(C(C1)CC2)(C)C)C(=O)[O-].[K+]
Calculated Properties
JChem
Acid pKa
4.251638
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9866702
LogD (pH = 7.4)
-0.74105334
Log P
2.2566125
Molar Refractivity
57.0981
Polarizability
18.206356
Polar Surface Area
57.2
Rotatable Bonds
1
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