Molecule

ID:31875

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c15-13(16)10-12(11-4-2-1-3-5-11)14-6-8-17-9-7-14/h1-5,12H,6-10H2,(H,15,16)
InChIKey
FDAGJIXXJCVNMZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccccc1)N1CCOCC1
Isomeric Smiles
C(CC(=O)O)(N1CCOCC1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.6276507
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1823918
LogD (pH = 7.4)
-1.3369226
Log P
-1.1846421
Molar Refractivity
64.1294
Polarizability
25.220625
Polar Surface Area
49.77
Rotatable Bonds
4
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