Molecule

ID:74742

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁N₃O₂
Molecular Mass
239.31404
Exact Mass
239.16337693
Charge
0
InChI
InChI=1S/C12H21N3O2/c1-8-7-15(6)10(13-8)9(2)14-11(16)17-12(3,4)5/h7,9H,1-6H3,(H,14,16)
InChIKey
OOFMNVSHHSUBLC-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(c1nc(cn1C)C)C
Isomeric Smiles
n1c(n(cc1C)C)C(NC(=O)OC(C)(C)C)C
Calculated Properties
JChem
Acid pKa
13.882931
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.98402274
LogD (pH = 7.4)
1.4577992
Log P
1.4696186
Molar Refractivity
65.6683
Polarizability
25.474047
Polar Surface Area
56.15
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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