Molecule

ID:5941

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₅O₂
Molecular Mass
247.25322
Exact Mass
247.10692468
Charge
0
InChI
InChI=1S/C11H13N5O2/c12-9-14-10(13)16-11(15-9)18-7-6-17-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,15,16)
InChIKey
LRQXUZUFSOQMGU-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(OCCOc2ccccc2)nc(n1)N
Isomeric Smiles
Nc1nc(N)nc(n1)OCCOc1ccccc1
Calculated Properties
JChem
Acid pKa
15.207356
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
1.512127
LogD (pH = 7.4)
1.7172378
Log P
1.7206165
Molar Refractivity
68.7758
Polarizability
24.611202
Polar Surface Area
109.17
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.92
LOG S
-1.81
Solubility (Water)
3.86e+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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