Molecule

ID:124589

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₅O₂
Molecular Mass
221.21594
Exact Mass
221.09127462
Charge
0
InChI
InChI=1S/C9H11N5O2/c1-14-12-9(11-13-14)5-3-6(10)8(15)7(4-5)16-2/h3-4,15H,10H2,1-2H3
InChIKey
RAGKFKIPBDGHME-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1O)N)c1nnn(n1)C
Isomeric Smiles
c1(nn(nn1)C)c1cc(c(c(c1)OC)O)N
Calculated Properties
JChem
Acid pKa
9.841764
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.9306098
LogD (pH = 7.4)
0.93036884
Log P
0.9319554
Molar Refractivity
81.7807
Polarizability
21.736042
Polar Surface Area
99.08
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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