Molecule

ID:77547

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₅
Molecular Mass
201.22784
Exact Mass
201.10144538
Charge
0
InChI
InChI=1S/C10H11N5/c1-6-2-4-7(5-3-6)8-13-9(11)15-10(12)14-8/h2-5H,1H3,(H4,11,12,13,14,15)
InChIKey
DECZZKFYYMMMCQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1nc(N)nc(n1)N
Isomeric Smiles
n1c(nc(nc1c1ccc(cc1)C)N)N
Calculated Properties
JChem
Acid pKa
15.627755
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.6642026
LogD (pH = 7.4)
2.323873
Log P
2.3446074
Molar Refractivity
72.2667
Polarizability
21.95952
Polar Surface Area
90.71
Rotatable Bonds
1
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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