Molecule

ID:122198

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-17-12-3-2-10(13(15)16)8-11(12)9-14-4-6-18-7-5-14/h2-3,8H,4-7,9H2,1H3,(H,15,16)
InChIKey
XQGGOCJADNCVHW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CN1CCOCC1)C(=O)O
Isomeric Smiles
c1(cc(C(=O)O)ccc1OC)CN1CCOCC1
Calculated Properties
JChem
Acid pKa
3.8290553
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.6958102
LogD (pH = 7.4)
-1.7339027
Log P
-0.6612428
Molar Refractivity
67.3946
Polarizability
25.890194
Polar Surface Area
59.0
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