Molecule

ID:11444

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-8-4-2-3-5-10(8)13-7-9(12(15)16)6-11(13)14/h2-5,9H,6-7H2,1H3,(H,15,16)
InChIKey
GWCVJEVNUIDHPH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)c1ccccc1C
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
4.2502317
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.07716733
LogD (pH = 7.4)
-1.8045589
Log P
1.1940986
Molar Refractivity
58.0593
Polarizability
22.306046
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