Molecule

ID:4136

General Information
Structure
Molecular Formula
C₈H₁₃N₃O₄
Molecular Mass
215.20652
Exact Mass
215.09060591
Charge
0
InChI
InChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/t4-,6-,7+,8+/m0/s1
InChIKey
NKYAAYKKNSYIIW-ZAKLUEHWSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cncc1N
Isomeric Smiles
Nc1cncn1[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.454637
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-3.0302174
LogD (pH = 7.4)
-2.8085756
Log P
-2.4448104
Molar Refractivity
49.5628
Polarizability
19.498587
Polar Surface Area
113.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.5
LOG S
-0.85
Solubility (Water)
3.07e+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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