Molecule

ID:124258

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₅O₂
Molecular Mass
233.22664
Exact Mass
233.09127462
Charge
0
InChI
InChI=1S/C10H11N5O2/c1-15-13-9(12-14-15)6-3-4-7(8(11)5-6)10(16)17-2/h3-5H,11H2,1-2H3
InChIKey
WKSTXYKJXQVSBD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1N)c1nnn(n1)C
Isomeric Smiles
c1(nn(nn1)C)c1cc(c(C(=O)OC)cc1)N
Calculated Properties
JChem
Acid pKa
18.140326
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.1129436
LogD (pH = 7.4)
2.1129591
Log P
2.1129594
Molar Refractivity
85.3619
Polarizability
23.030767
Polar Surface Area
95.92
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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