Molecule

ID:77423

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₄
Molecular Mass
275.26002
Exact Mass
275.09060591
Charge
0
InChI
InChI=1S/C13H13N3O4/c1-16-13(19)9-6-4-3-5-8(9)11(15-16)12(18)14-7-10(17)20-2/h3-6H,7H2,1-2H3,(H,14,18)
InChIKey
VUPJEYLSBCXIKA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CNC(=O)c1nn(C)c(=O)c2c1cccc2
Isomeric Smiles
n1c(c2ccccc2c(=O)n1C)C(=O)NCC(=O)OC
Calculated Properties
JChem
Acid pKa
11.570464
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.05891479
LogD (pH = 7.4)
0.058889143
Log P
0.058915127
Molar Refractivity
70.2605
Polarizability
26.268677
Polar Surface Area
88.07
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