Molecule

ID:53745

General Information
Structure
Molecular Formula
C₁₁H₁₀N₄O₃
Molecular Mass
246.2221
Exact Mass
246.0752902
Charge
0
InChI
InChI=1S/C11H10N4O3/c1-2-18-11(17)7-6-14-9(15-10(7)16)8-12-4-3-5-13-8/h3-6H,2H2,1H3,(H,14,15,16)
InChIKey
BCZISJBETNEEGR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc([nH]c1=O)c1ncccn1
Isomeric Smiles
c1(c(=O)[nH]c(nc1)c1ncccn1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.402695
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7366685
LogD (pH = 7.4)
0.73628026
Log P
0.7366745
Molar Refractivity
61.9374
Polarizability
23.257092
Polar Surface Area
93.54
Rotatable Bonds
4
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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