Molecule

ID:65411

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c14-11(13-7-12(8-13)9-16-12)15-6-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKey
YRLVOLHADPETMY-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CC2(C1)OC2)OCc1ccccc1
Isomeric Smiles
C1N(CC21OC2)C(=O)OCc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3543384
LogD (pH = 7.4)
1.3543384
Log P
1.3543384
Molar Refractivity
57.1608
Polarizability
22.528519
Polar Surface Area
42.07
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