Molecule

ID:119958

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₅O₃
Molecular Mass
263.25262
Exact Mass
263.1018393
Charge
0
InChI
InChI=1S/C11H13N5O3/c1-18-7-3-5-6(4-8(7)19-2)14-11(15-9(5)17)16-10(12)13/h3-4H,1-2H3,(H5,12,13,14,15,16,17)
InChIKey
YWLNDYANIWBMAJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc2nc(NC(=N)N)nc(c2cc1OC)O
Isomeric Smiles
c1(nc(c2c(n1)cc(c(c2)OC)OC)O)NC(=N)N
Calculated Properties
JChem
Acid pKa
12.703765
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-0.43982503
LogD (pH = 7.4)
0.89850134
Log P
1.0533912
Molar Refractivity
80.1011
Polarizability
26.56145
Polar Surface Area
126.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
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
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References
Bioactivity
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