Molecule

ID:122004

General Information
Structure
Molecular Formula
C₁₀H₉N₃O₃
Molecular Mass
219.19676
Exact Mass
219.06439116
Charge
0
InChI
InChI=1S/C10H9N3O3/c1-6(10(15)16)13-9(14)7-4-2-3-5-8(7)11-12-13/h2-6H,1H3,(H,15,16)/t6-/m0/s1
InChIKey
HWXISOGIRJVVTE-LURJTMIESA-N
Canonic Smiles
OC(=O)[C@@H](n1nnc2c(c1=O)cccc2)C
Isomeric Smiles
n1(nnc2c(c1=O)cccc2)[C@H](C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.9449453
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.45307288
LogD (pH = 7.4)
-1.4213654
Log P
2.059408
Molar Refractivity
58.6563
Polarizability
20.254791
Polar Surface Area
82.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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