Molecule

ID:126068

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₇O
Molecular Mass
319.74956
Exact Mass
319.09483578
Charge
0
InChI
InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)
InChIKey
KXDROGADUISDGY-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\Cc1ccccc1)/NC(=O)c1nc(Cl)c(nc1N)N
Isomeric Smiles
Clc1nc(C(=O)N/C(=N/Cc2ccccc2)/N)c(nc1N)N
Calculated Properties
JChem
Acid pKa
11.412138
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
1.334862
LogD (pH = 7.4)
1.4509763
Log P
1.4527167
Molar Refractivity
86.2756
Polarizability
30.823843
Polar Surface Area
145.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
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
References
Bioactivity
Navigation