Molecule

ID:123796

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c13-10-1-3-11(4-2-10)14-12(16)9-15-5-7-17-8-6-15/h1-4H,5-9,13H2,(H,14,16)
InChIKey
STBXWCPKHDZQSX-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)N)CN1CCOCC1
Isomeric Smiles
C(=O)(Nc1ccc(N)cc1)CN1CCOCC1
Calculated Properties
JChem
Acid pKa
14.945869
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.14982143
LogD (pH = 7.4)
0.051789105
Log P
0.055028267
Molar Refractivity
68.1249
Polarizability
25.208687
Polar Surface Area
67.59
Rotatable Bonds
3
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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