Molecule

ID:124515

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c12-7-3-4-8-9(6-7)14-11(13-8)10-2-1-5-15-10/h3-4,6,10H,1-2,5,12H2,(H,13,14)
InChIKey
WWXLYTYBWPHCQF-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)[nH]c(n2)C1CCCO1
Isomeric Smiles
c1(nc2c([nH]1)cc(N)cc2)C1OCCC1
Calculated Properties
JChem
Acid pKa
12.066285
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.29005533
LogD (pH = 7.4)
0.97152054
Log P
0.997275
Molar Refractivity
57.8493
Polarizability
23.106728
Polar Surface Area
63.93
Rotatable Bonds
1
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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