Molecule

ID:2722

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₄O₅
Molecular Mass
270.24196
Exact Mass
270.09641957
Charge
0
InChI
InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/t4-,6-,7+,9+,10+/m0/s1
InChIKey
WGRXVKRHIMUTPD-DGCCPWOOSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1N=CN[C@@H]2O
Isomeric Smiles
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1N=CN[C@@H]2O
Calculated Properties
JChem
Acid pKa
11.924812
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-3.6190774
LogD (pH = 7.4)
-2.7675817
Log P
-2.727623
Molar Refractivity
61.6529
Polarizability
23.866674
Polar Surface Area
132.36
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.44
LOG S
-1.56
Solubility (Water)
8.40e+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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