Molecule

ID:117051

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₆O₄
Molecular Mass
324.3357
Exact Mass
324.15460315
Charge
0
InChI
InChI=1S/C13H20N6O4/c1-13(2,3)23-12(20)18-6-4-17(5-7-18)11-9(19(21)22)10(14)15-8-16-11/h8H,4-7H2,1-3H3,(H2,14,15,16)
InChIKey
LNXNCBYJFQILQY-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1ncnc(c1[N+](=O)[O-])N)OC(C)(C)C
Isomeric Smiles
c1([N+](=O)[O-])c(N2CCN(C(=O)OC(C)(C)C)CC2)ncnc1N
Calculated Properties
JChem
Acid pKa
15.669577
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
1.8488871
LogD (pH = 7.4)
1.8549396
Log P
1.8550173
Molar Refractivity
85.5535
Polarizability
30.606369
Polar Surface Area
130.4
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