Molecule

ID:2029

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₅O₄
Molecular Mass
267.24132
Exact Mass
267.09675392
Charge
0
InChI
InChI=1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8+,9-/m0/s1
InChIKey
KBHMEHLJSZMEMI-IGPDFVGCSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)c1[nH]nc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c([nH]nc12)[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.575468
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-2.843208
LogD (pH = 7.4)
-2.8432002
Log P
-2.843197
Molar Refractivity
63.5145
Polarizability
24.86858
Polar Surface Area
147.5
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.16
LOG S
-1.42
Solubility (Water)
1.02e+01 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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