Molecule

ID:11315

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₅
Molecular Mass
251.23532
Exact Mass
251.07937252
Charge
0
InChI
InChI=1S/C12H13NO5/c14-11(15)3-4-13-12(16)8-1-2-9-10(7-8)18-6-5-17-9/h1-2,7H,3-6H2,(H,13,16)(H,14,15)
InChIKey
BJKGNZOCGRAHOO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNC(=O)c1ccc2c(c1)OCCO2
Isomeric Smiles
C(=O)(c1cc2c(OCCO2)cc1)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3533878
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8564178
LogD (pH = 7.4)
-3.1385503
Log P
0.27569073
Molar Refractivity
61.7745
Polarizability
23.630373
Polar Surface Area
84.86
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