Molecule

ID:117856

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₃
Molecular Mass
219.19676
Exact Mass
219.06439116
Charge
0
InChI
InChI=1S/C10H9N3O3/c11-10-13-12-9(16-10)8-5-14-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H2,11,13)
InChIKey
RCXFDMQIMKOVCS-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)C1COc2c(O1)cccc2
Isomeric Smiles
c1(oc(nn1)N)C1Oc2c(OC1)cccc2
Calculated Properties
JChem
Acid pKa
11.485912
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.33273754
LogD (pH = 7.4)
0.33270445
Log P
0.33273798
Molar Refractivity
55.7996
Polarizability
20.570978
Polar Surface Area
83.4
Rotatable Bonds
1
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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