Molecule

ID:4309

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆N₆O₂
Molecular Mass
348.35864
Exact Mass
348.13347378
Charge
0
InChI
InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
InChIKey
NHPBWKYFMTXWAA-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ncnc(c1)C(=O)NCc1cccnc1)NCc1cccnc1
Isomeric Smiles
c1(cc(C(=O)NCc2cccnc2)ncn1)C(=O)NCc1cnccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.02
LogD (pH = 5.5)
-0.16
Log P
-0.02
Rotatable Bonds
6
H Donor
2
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
5.12
Polar Surface Area
109.76
Polarizability
36.05
Molar Refractivity
94.84
LOG S
-2.33
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation