Molecule

ID:17756

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₃
Molecular Mass
233.22334
Exact Mass
233.08004123
Charge
0
InChI
InChI=1S/C11H11N3O3/c15-10(16)5-1-4-9-13-11(14-17-9)8-3-2-6-12-7-8/h2-3,6-7H,1,4-5H2,(H,15,16)
InChIKey
YRXOIZROPWIKJE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1onc(n1)c1cccnc1
Isomeric Smiles
c1(c2cccnc2)nc(on1)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.3908753
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.0019594533
LogD (pH = 7.4)
-1.7176708
Log P
0.9309441
Molar Refractivity
69.8633
Polarizability
22.758127
Polar Surface Area
89.11
Rotatable Bonds
5
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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