Molecule

ID:74204

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₅
Molecular Mass
213.23854
Exact Mass
213.10144538
Charge
0
InChI
InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)
InChIKey
DVCCCQNKIYNAKB-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc2c(n1)c1nc(n(c1cc2)C)N
Isomeric Smiles
n1(c2c(c3nc(cnc3cc2)C)nc1N)C
Calculated Properties
JChem
LogD (pH = 7.4)
0.79
LogD (pH = 5.5)
0.35
Log P
0.80
Rotatable Bonds
0
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
5.81
Polar Surface Area
69.62
Polarizability
22.96
Molar Refractivity
60.02
LOG S
-1.21
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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