Molecule

ID:10825

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₂
Molecular Mass
246.30492
Exact Mass
246.13682783
Charge
0
InChI
InChI=1S/C14H18N2O2/c1-9(13(17)18)15-12-11-7-5-4-6-10(11)8-14(2,3)16-12/h4-7,9H,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKey
ZVYICXMIPNSFIA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NC1=NC(C)(C)Cc2c1cccc2)C
Isomeric Smiles
C1(=NC(Cc2c1cccc2)(C)C)NC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.008125
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.53314763
LogD (pH = 7.4)
0.5137718
Log P
0.53336114
Molar Refractivity
69.932
Polarizability
26.6154
Polar Surface Area
61.69
Rotatable Bonds
2
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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