Molecule

ID:60877

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₅
Molecular Mass
215.25442
Exact Mass
215.11709544
Charge
0
InChI
InChI=1S/C11H13N5/c1-2-8-3-5-9(6-4-8)15-11-14-7-13-10(12)16-11/h3-7H,2H2,1H3,(H3,12,13,14,15,16)
InChIKey
GDVGYDMDIFMVAU-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)Nc1ncnc(n1)N
Isomeric Smiles
n1c(ncnc1N)Nc1ccc(cc1)CC
Calculated Properties
JChem
Acid pKa
13.153552
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.7377126
LogD (pH = 7.4)
2.7817018
Log P
2.782294
Molar Refractivity
65.2424
Polarizability
23.122448
Polar Surface Area
76.72
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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