Molecule

ID:38774

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-8-6-5-7-9(11(15)16)10(8)14-12(17)18-13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)
InChIKey
DJOFSJDUMIIGMC-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1c(C)cccc1C(=O)O
Isomeric Smiles
c1(cccc(c1NC(=O)OC(C)(C)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2086003
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.78600085
LogD (pH = 7.4)
-0.38870746
Log P
3.0552113
Molar Refractivity
68.6476
Polarizability
25.553158
Polar Surface Area
75.63
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