Molecule

ID:43685

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c1-5-3-7-8(4-6(5)2)12-10(14)9(11-7)13-15/h3-4,15H,1-2H3,(H,11,13)(H,12,14)
InChIKey
SOKZJPKJRSYNSB-UHFFFAOYSA-N
Canonic Smiles
O/N=c\1/[nH]c2cc(C)c(cc2[nH]c1=O)C
Isomeric Smiles
c\1(=N\O)/[nH]c2c([nH]c1=O)cc(c(c2)C)C
Calculated Properties
JChem
Acid pKa
8.582398
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.5923336
LogD (pH = 7.4)
1.569024
Log P
1.6679289
Molar Refractivity
58.8393
Polarizability
20.592367
Polar Surface Area
73.72
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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