Molecule

ID:1153

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁N₅O₃
Molecular Mass
283.32684
Exact Mass
283.16443956
Charge
0
InChI
InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3H,1-2H3,(H,8,9,12);7H,4-5H2,1-3H3/q;+1/p-1
InChIKey
RLANKEDHRWMNRO-UHFFFAOYSA-M
Canonic Smiles
Cn1c(=O)c2[n-]cnc2n(c1=O)C.OCC[N+](C)(C)C
Isomeric Smiles
c12c(n(c(=O)n(c1=O)C)C)nc[n-]2.C[N+](CCO)(C)C
Calculated Properties
JChem
Acid pKa
7.8151274
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.7712048
LogD (pH = 7.4)
-0.89392424
Log P
-0.7693217
Molar Refractivity
45.5132
Polarizability
15.897876
Polar Surface Area
66.4
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.99
LOG S
-1.87
Solubility (Water)
3.84e+00 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...