Molecule

ID:60780

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
COc1cc2[nH]c(NC(=N)N)nc(=O)c2cc1OC
Isomeric Smiles
n1c([nH]c2c(c1=O)cc(c(c2)OC)OC)NC(=N)N
Calculated Properties
JChem
Acid pKa
5.2151155
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-1.8927047
LogD (pH = 7.4)
-0.9679445
Log P
-0.13976088
Molar Refractivity
79.3963
Polarizability
25.167383
Polar Surface Area
121.82
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
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Molecule Details
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References
Bioactivity
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