Molecule

ID:11446

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-8-3-2-4-10(5-8)13-7-9(12(15)16)6-11(13)14/h2-5,9H,6-7H2,1H3,(H,15,16)
InChIKey
FEIYFABONGDZKQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)c1cccc(c1)C
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
4.24333
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.08366779
LogD (pH = 7.4)
-1.8094127
Log P
1.1940986
Molar Refractivity
58.0593
Polarizability
22.305494
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