Molecule

ID:63178

General Information
Structure
Molecular Formula
C₁₃H₂₂N₂O₃
Molecular Mass
254.32538
Exact Mass
254.16304257
Charge
0
InChI
InChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-9-5-7-13(15)6-4-8-14-10(13)16/h4-9H2,1-3H3,(H,14,16)
InChIKey
NQSRGDMKYRGVHK-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCC21CCCNC2=O)OC(C)(C)C
Isomeric Smiles
O=C(N1CCCC21CCCNC2=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.266786
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0845405
LogD (pH = 7.4)
1.0845405
Log P
1.0845405
Molar Refractivity
67.284
Polarizability
26.36596
Polar Surface Area
58.64
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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