Molecule

ID:114115

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O
Molecular Mass
201.22454
Exact Mass
201.09021199
Charge
0
InChI
InChI=1S/C11H11N3O/c1-7-4-2-3-5-8(7)10-6-9(12)11(15)14-13-10/h2-6H,1H3,(H2,12,13)(H,14,15)
InChIKey
XGLCFJAPOYVIIZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1c1n[nH]c(=O)c(c1)N
Isomeric Smiles
n1c(cc(c(=O)[nH]1)N)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
10.112279
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.98924273
LogD (pH = 7.4)
0.9885525
Log P
0.9892987
Molar Refractivity
59.3695
Polarizability
21.546444
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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