Molecule

ID:105141

General Information
Structure
Molecular Formula
C₁₀H₁₃N₅O₂
Molecular Mass
235.24252
Exact Mass
235.10692468
Charge
0
InChI
InChI=1S/C10H13N5O2/c1-5-6(16)2-7(17-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7,16H,2H2,1H3,(H2,11,12,13)/t5-,6+,7-/m1/s1
InChIKey
FFHPXOJTVQDVMO-DSYKOEDSSA-N
Canonic Smiles
O[C@H]1C[C@@H](O[C@@H]1C)n1cnc2c1ncnc2N
Isomeric Smiles
n1c2c(ncnc2n(c1)[C@@H]1O[C@@H]([C@@H](O)C1)C)N
Calculated Properties
JChem
Acid pKa
14.065469
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.26156873
LogD (pH = 7.4)
-0.14512758
Log P
-0.14341584
Molar Refractivity
60.1412
Polarizability
23.187206
Polar Surface Area
99.08
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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