Molecule

ID:4919

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅N₅O₂
Molecular Mass
321.3333
Exact Mass
321.12257475
Charge
0
InChI
InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)
InChIKey
QHPKKGUGRGRSGA-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)Nc1nccc(n1)Nc1ccccc1C(=O)N
Isomeric Smiles
c1(nc(ccn1)Nc1c(cccc1)C(=O)N)Nc1cccc(c1)O
Calculated Properties
JChem
LogD (pH = 7.4)
4.05
LogD (pH = 5.5)
4.02
Log P
4.05
Rotatable Bonds
5
H Donor
4
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
9.63
Polar Surface Area
113.16
Polarizability
33.24
Molar Refractivity
91.01
LOG S
-4.58
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