Molecule

ID:35261

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-8-6-11(12(14)15)9(2)13(8)7-10-4-3-5-16-10/h3-6H,7H2,1-2H3,(H,14,15)
InChIKey
IAEYHHRNDQVTRT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(n(c1C)Cc1ccco1)C
Isomeric Smiles
c1(c(n(c(c1)C)Cc1occc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.390528
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.021602226
LogD (pH = 7.4)
-1.2870591
Log P
2.1182313
Molar Refractivity
60.2726
Polarizability
22.14705
Polar Surface Area
55.37
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