Molecule

ID:43228

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O
Molecular Mass
189.21384
Exact Mass
189.09021199
Charge
0
InChI
InChI=1S/C10H11N3O/c14-8-10-7-13(12-11-10)6-9-4-2-1-3-5-9/h1-5,7,14H,6,8H2
InChIKey
SXNXKULRKDCYLM-UHFFFAOYSA-N
Canonic Smiles
OCc1nnn(c1)Cc1ccccc1
Isomeric Smiles
n1nc(cn1Cc1ccccc1)CO
Calculated Properties
JChem
Acid pKa
13.900956
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0588243
LogD (pH = 7.4)
1.0588251
Log P
1.0588253
Molar Refractivity
64.2247
Polarizability
20.071304
Polar Surface Area
50.94
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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