Molecule

ID:44382

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₂
Molecular Mass
203.19736
Exact Mass
203.06947654
Charge
0
InChI
InChI=1S/C10H9N3O2/c11-10-4-7(12-13-10)6-1-2-8-9(3-6)15-5-14-8/h1-4H,5H2,(H3,11,12,13)
InChIKey
AKOLIWNDJVYUDV-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]nc(c1)c1ccc2c(c1)OCO2
Isomeric Smiles
c1c(n[nH]c1N)c1cc2c(OCO2)cc1
Calculated Properties
JChem
Acid pKa
14.296557
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1892534
LogD (pH = 7.4)
1.1940426
Log P
1.1941041
Molar Refractivity
54.2302
Polarizability
21.676285
Polar Surface Area
73.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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