Molecule

ID:73207

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃Cl₂N₇O₃
Molecular Mass
302.11852
Exact Mass
301.04569267
Charge
0
InChI
InChI=1S/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2
InChIKey
LTKVFMLMEYCWMK-UHFFFAOYSA-N
Canonic Smiles
NC(=N)NC(=O)c1nc(Cl)c(nc1N)N.O.O.Cl
Isomeric Smiles
c1(c(nc(c(n1)C(=O)NC(=N)N)N)N)Cl.Cl.O.O
Calculated Properties
JChem
Acid pKa
11.426196
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-0.7251268
LogD (pH = 7.4)
-0.4992728
Log P
-0.49543247
Molar Refractivity
67.1812
Polarizability
19.563002
Polar Surface Area
156.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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...