Molecule

ID:115416

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₃
Molecular Mass
211.21782
Exact Mass
211.09569129
Charge
0
InChI
InChI=1S/C9H13N3O3/c1-4-5(13)6-7(10)11(2)9(15)12(3)8(6)14/h4,10H2,1-3H3
InChIKey
BZXVYFPTULQECE-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1c(N)n(C)c(=O)n(c1=O)C
Isomeric Smiles
n1(c(c(c(=O)n(c1=O)C)C(=O)CC)N)C
Calculated Properties
JChem
Acid pKa
18.549889
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.29182458
LogD (pH = 7.4)
-0.2917349
Log P
-0.29173374
Molar Refractivity
62.951
Polarizability
20.070515
Polar Surface Area
83.71
Rotatable Bonds
2
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