Molecule

ID:5682

General Information
Structure
Molecular Formula
C₁₇H₁₆N₆
Molecular Mass
304.34914
Exact Mass
304.14364454
Charge
0
InChI
InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)
InChIKey
GEZALMMCQYDFML-UHFFFAOYSA-N
Canonic Smiles
CC(n1nc(c2c1ncnc2N)c1ccc2c(c1)cccn2)C
Isomeric Smiles
CC(C)n1nc(c2c1ncnc2N)c1cc2cccnc2cc1
Calculated Properties
JChem
Acid pKa
19.699364
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.5028168
LogD (pH = 7.4)
2.5320837
Log P
2.5935802
Molar Refractivity
100.7728
Polarizability
36.414356
Polar Surface Area
82.51
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.58
LOG S
-3.69
Solubility (Water)
6.16e-02 g/l
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