Molecule

ID:67832

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c1-14(2)9-3-4-10-8(5-12(15)16)6-13(17)18-11(10)7-9/h3-4,6-7H,5H2,1-2H3,(H,15,16)
InChIKey
HQMBLJOHUDYJLK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(=O)oc2c1ccc(c2)N(C)C
Isomeric Smiles
o1c(=O)cc(c2ccc(cc12)N(C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.2885675
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.21616659
LogD (pH = 7.4)
-1.8494956
Log P
0.80597126
Molar Refractivity
66.5256
Polarizability
24.752817
Polar Surface Area
66.84
Rotatable Bonds
3
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