Molecule

ID:51566

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c1-16-11-9(8-12-15)4-5-10(13-11)14-6-2-3-7-14/h4-5,8,15H,2-3,6-7H2,1H3/b12-8+
InChIKey
YOFHZOABMZTSGZ-XYOKQWHBSA-N
Canonic Smiles
O/N=C/c1ccc(nc1OC)N1CCCC1
Isomeric Smiles
c1c(nc(c(c1)/C=N/O)OC)N1CCCC1
Calculated Properties
JChem
Acid pKa
10.022615
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.0162067
LogD (pH = 7.4)
2.0215187
Log P
2.0226407
Molar Refractivity
63.3666
Polarizability
22.9964
Polar Surface Area
57.95
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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