Molecule

ID:28296

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c1-6-7(5-11-13(6)2)9-4-8(12-16-9)10(14)15-3/h4-5H,1-3H3
InChIKey
VHIMARBQAIJXFR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1noc(c1)c1cnn(c1C)C
Isomeric Smiles
c1(c2cc(no2)C(=O)OC)c(n(nc1)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.7216788
LogD (pH = 7.4)
0.7217653
Log P
0.72176635
Molar Refractivity
68.2201
Polarizability
22.079924
Polar Surface Area
70.15
Rotatable Bonds
3
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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