Molecule

ID:116644

General Information
Structure
Molecular Formula
C₁₂H₁₁N₅O₃
Molecular Mass
273.24744
Exact Mass
273.08618924
Charge
0
InChI
InChI=1S/C12H11N5O3/c1-19-8-4-3-7(5-9(8)20-2)17-11-10(15-16-17)12(18)14-6-13-11/h3-6H,1-2H3,(H,13,14,18)
InChIKey
HLAURCNHDCTYFI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)n1nnc2c1nc[nH]c2=O
Isomeric Smiles
c12n(nnc1c(=O)[nH]cn2)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
8.540503
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.5891329
LogD (pH = 7.4)
0.5627118
Log P
0.58948326
Molar Refractivity
71.4258
Polarizability
26.311571
Polar Surface Area
90.63
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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