Molecule

ID:31568

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c15-13(16)11-2-1-3-12(10-11)18-9-6-14-4-7-17-8-5-14/h1-3,10H,4-9H2,(H,15,16)
InChIKey
VWYBZJICHYTQGB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)OCCN1CCOCC1
Isomeric Smiles
C(=O)(c1cc(OCCN2CCOCC2)ccc1)O
Calculated Properties
JChem
Acid pKa
3.633919
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2366536
LogD (pH = 7.4)
-1.8384222
Log P
-1.2305732
Molar Refractivity
66.871
Polarizability
25.894976
Polar Surface Area
59.0
Rotatable Bonds
5
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