Molecule

ID:5935

General Information
Structure
Molecular Formula
C₁₁H₁₇N₅O₂
Molecular Mass
251.28498
Exact Mass
251.13822481
Charge
0
InChI
InChI=1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)
InChIKey
DGWXOLHKVGDQLN-UHFFFAOYSA-N
Canonic Smiles
O=Nc1c(OCC2CCCCC2)nc(nc1N)N
Isomeric Smiles
n1c(OCC2CCCCC2)c(N=O)c(N)nc1N
Calculated Properties
JChem
Acid pKa
15.253907
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.798196
LogD (pH = 7.4)
2.9417214
Log P
2.9439046
Molar Refractivity
70.4777
Polarizability
24.74959
Polar Surface Area
116.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.15
LOG S
-2.73
Solubility (Water)
4.71e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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