Molecule

ID:3197

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₅O₄
Molecular Mass
267.24132
Exact Mass
267.09675392
Charge
0
InChI
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10+/m0/s1
InChIKey
OIRDTQYFTABQOQ-FCIPNVEPSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.454003
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-2.2367916
LogD (pH = 7.4)
-2.0931742
Log P
-2.0909638
Molar Refractivity
63.1956
Polarizability
24.545797
Polar Surface Area
139.54
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.21
LOG S
-1.28
Solubility (Water)
1.40e+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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