Molecule

ID:89043

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13(16)17/h2-7,12H,8H2,1H3,(H,16,17)
InChIKey
OVJMQMJXWCLLKF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1N(C=Cc2c1cccc2)C(=O)C
Isomeric Smiles
N1(C(=O)C)C=Cc2ccccc2C1CC(=O)O
Calculated Properties
JChem
Acid pKa
4.322857
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.15231323
LogD (pH = 7.4)
-1.895367
Log P
1.0508676
Molar Refractivity
62.7288
Polarizability
24.046293
Polar Surface Area
57.61
Rotatable Bonds
2
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