Molecule

ID:2291

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₅O₃
Molecular Mass
239.23122
Exact Mass
239.1018393
Charge
0
InChI
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4-,6+/m1/s1
InChIKey
ZHQJVZLJDXWFFX-KODRXGBYSA-N
Canonic Smiles
NC1=NC(=O)C2=N[C@H](CNC2=N1)[C@H]([C@H](O)C)O
Isomeric Smiles
C[C@@H](O)[C@H](O)[C@H]1CNC2=NC(=NC(=O)C2=N1)N
Calculated Properties
JChem
Acid pKa
13.295343
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-2.1184156
LogD (pH = 7.4)
-2.1144323
Log P
-2.1143808
Molar Refractivity
57.0332
Polarizability
21.801727
Polar Surface Area
132.66
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.42
LOG S
-2.23
Solubility (Water)
1.42e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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