Molecule

ID:40870

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₄
Molecular Mass
251.23862
Exact Mass
251.09060591
Charge
0
InChI
InChI=1S/C11H13N3O4/c12-11(15)9-7-8(1-2-10(9)14(16)17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H2,12,15)
InChIKey
GRAJYPRJHNYASS-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cc(ccc1[N+](=O)[O-])N1CCOCC1
Isomeric Smiles
c1(c(ccc(c1)N1CCOCC1)[N+](=O)[O-])C(=O)N
Calculated Properties
JChem
Acid pKa
12.28301
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.6534138
LogD (pH = 7.4)
0.6534188
Log P
0.6534137
Molar Refractivity
65.9642
Polarizability
23.616592
Polar Surface Area
101.38
Rotatable Bonds
3
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