Molecule

ID:133195

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₅O₃
Molecular Mass
251.24192
Exact Mass
251.1018393
Charge
0
InChI
InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKey
XGYIMTFOTBMPFP-KQYNXXCUSA-N
Canonic Smiles
C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
Isomeric Smiles
C[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)O
Calculated Properties
JChem
Acid pKa
12.4825115
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-1.1592125
LogD (pH = 7.4)
-1.0457197
Log P
-1.0440539
Molar Refractivity
61.6519
Polarizability
23.860281
Polar Surface Area
119.31
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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