Molecule

ID:60607

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-8-7-11-10(9-16)5-4-6-12(11)15/h4-8,16H,9H2,1-3H3
InChIKey
XHSQCCTUAQIQMS-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc2c1ccn2C(=O)OC(C)(C)C
Isomeric Smiles
c1ccc2c(c1CO)ccn2C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
15.104263
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.297718
LogD (pH = 7.4)
2.2977178
Log P
2.297718
Molar Refractivity
68.6599
Polarizability
27.941393
Polar Surface Area
51.46
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