Molecule

ID:38800

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
LNKHBRDWRIIROP-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1ccc(cc1)C(=O)O
Isomeric Smiles
c1cc(ccc1CNC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.065221
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8017207
LogD (pH = 7.4)
-0.87178046
Log P
2.2486947
Molar Refractivity
66.6606
Polarizability
25.634472
Polar Surface Area
75.63
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