Molecule

ID:114581

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₅
Molecular Mass
201.22784
Exact Mass
201.10144538
Charge
0
InChI
InChI=1S/C10H11N5/c1-7-6-8(11)14-10(13-7)15-9-4-2-3-5-12-9/h2-6H,1H3,(H3,11,12,13,14,15)
InChIKey
OFXFNRPEXLCJIX-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(Nc2ccccn2)nc(c1)N
Isomeric Smiles
c1(nc(cc(n1)C)N)Nc1ncccc1
Calculated Properties
JChem
Acid pKa
10.378045
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.385492
LogD (pH = 7.4)
1.3849198
Log P
1.4421341
Molar Refractivity
58.9165
Polarizability
21.273066
Polar Surface Area
76.72
Rotatable Bonds
2
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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