Molecule

ID:28150

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅
Molecular Mass
225.24924
Exact Mass
225.10144538
Charge
0
InChI
InChI=1S/C12H11N5/c13-11-10-12(15-7-14-11)17(8-16-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,13,14,15)
InChIKey
MRHCSNNEUHXNIC-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc2c1ncn2Cc1ccccc1
Isomeric Smiles
n1(c2c(nc1)c(ncn2)N)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
18.58376
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2691044
LogD (pH = 7.4)
1.4149121
Log P
1.4171364
Molar Refractivity
66.1086
Polarizability
24.692907
Polar Surface Area
69.62
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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