Molecule

ID:63451

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₃
Molecular Mass
238.28292
Exact Mass
238.13174245
Charge
0
InChI
InChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)13-8-9-6-5-7-14(4)10(9)15/h5-7H,8H2,1-4H3,(H,13,16)
InChIKey
POHFPUIVQAHADU-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1cccn(c1=O)C
Isomeric Smiles
O(C(=O)NCc1c(=O)n(ccc1)C)C(C)(C)C
Calculated Properties
JChem
Acid pKa
14.5062
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7405329
LogD (pH = 7.4)
0.7405329
Log P
0.7405329
Molar Refractivity
65.6043
Polarizability
24.756166
Polar Surface Area
58.64
Rotatable Bonds
4
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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