Molecule

ID:51306

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁N₃O₃
Molecular Mass
255.31344
Exact Mass
255.15829155
Charge
0
InChI
InChI=1S/C12H21N3O3/c1-11(2,3)18-10(17)15-6-4-12(5-7-15)13-8-9(16)14-12/h13H,4-8H2,1-3H3,(H,14,16)
InChIKey
IOZYREZEVMLRIZ-UHFFFAOYSA-N
Canonic Smiles
O=C1CNC2(N1)CCN(CC2)C(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CCC2(NC(=O)CN2)CC1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
11.461598
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.16554631
LogD (pH = 7.4)
0.37488848
Log P
0.37836933
Molar Refractivity
65.0272
Polarizability
26.064352
Polar Surface Area
70.67
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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