Molecule

ID:54646

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₃
Molecular Mass
245.23404
Exact Mass
245.08004123
Charge
0
InChI
InChI=1S/C12H11N3O3/c1-2-18-12(17)9-7-14-10(15-11(9)16)8-4-3-5-13-6-8/h3-7H,2H2,1H3,(H,14,15,16)
InChIKey
IQGUYCSJQIAQIW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1O)c1cccnc1
Isomeric Smiles
n1c(c(C(=O)OCC)cnc1c1cnccc1)O
Calculated Properties
JChem
Acid pKa
12.271451
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.558624
LogD (pH = 7.4)
2.5663638
Log P
2.566473
Molar Refractivity
75.0448
Polarizability
24.82151
Polar Surface Area
85.2
Rotatable Bonds
4
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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