Molecule

ID:60909

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O
Molecular Mass
201.22454
Exact Mass
201.09021199
Charge
0
InChI
InChI=1S/C11H11N3O/c1-7-2-4-8(5-3-7)9-6-10(15)14-11(12)13-9/h2-6H,1H3,(H3,12,13,14,15)
InChIKey
FXEGZLMWILMFIJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1cc(=O)[nH]c(n1)N
Isomeric Smiles
n1c([nH]c(=O)cc1c1ccc(cc1)C)N
Calculated Properties
JChem
Acid pKa
11.415252
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0166125
LogD (pH = 7.4)
1.0257082
Log P
1.025863
Molar Refractivity
58.8728
Polarizability
21.62163
Polar Surface Area
67.48
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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