Molecule

ID:4918

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₅N₅
Molecular Mass
313.3559
Exact Mass
313.13274551
Charge
0
InChI
InChI=1S/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)
InChIKey
JONFDFIXMPXTRH-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(n1)c1nc(Nc2ccncc2)c2c(n1)cccc2
Isomeric Smiles
Cc1cccc(n1)c1nc(c2ccccc2n1)Nc1ccncc1
Calculated Properties
JChem
LogD (pH = 7.4)
3.81
LogD (pH = 5.5)
3.22
Log P
3.83
Rotatable Bonds
3
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
6.18
Polar Surface Area
63.59
Polarizability
34.42
Molar Refractivity
102.92
LOG S
-4.23
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