Molecule

ID:60587

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c14-10-3-5-13(6-4-10)9-1-2-11-12(7-9)16-8-15-11/h1-2,7H,3-6,8H2
InChIKey
YUEKZMYUVRHVQM-UHFFFAOYSA-N
Canonic Smiles
O=C1CCN(CC1)c1ccc2c(c1)OCO2
Isomeric Smiles
C1CN(CCC1=O)c1ccc2c(c1)OCO2
Calculated Properties
JChem
Acid pKa
18.381996
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6807193
LogD (pH = 7.4)
1.6874006
Log P
1.6874864
Molar Refractivity
58.7289
Polarizability
22.50287
Polar Surface Area
38.77
Rotatable Bonds
1
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