Molecule

ID:16197

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O
Molecular Mass
178.23096
Exact Mass
178.11061308
Charge
0
InChI
InChI=1S/C10H14N2O/c1-10(2,3)9(13)12-8-5-4-6-11-7-8/h4-7H,1-3H3,(H,12,13)
InChIKey
VQXVCVTZSTYIMG-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1cccnc1
Isomeric Smiles
C(=O)(C(C)(C)C)Nc1cnccc1
Calculated Properties
JChem
Acid pKa
12.508811
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7643287
LogD (pH = 7.4)
1.7924435
Log P
1.7928202
Molar Refractivity
52.4665
Polarizability
19.831778
Polar Surface Area
41.99
Rotatable Bonds
2
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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