Molecule

ID:117737

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₃N₃O
Molecular Mass
225.33052
Exact Mass
225.18411237
Charge
0
InChI
InChI=1S/C12H23N3O/c16-12(11-3-1-2-4-11)14-7-10-15-8-5-13-6-9-15/h11,13H,1-10H2,(H,14,16)
InChIKey
IGEINSVJGDZMFE-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCC1)NCCN1CCNCC1
Isomeric Smiles
C(=O)(NCCN1CCNCC1)C1CCCC1
Calculated Properties
JChem
Acid pKa
16.138313
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.7872145
LogD (pH = 7.4)
-1.4697355
Log P
0.34503746
Molar Refractivity
64.7383
Polarizability
25.634712
Polar Surface Area
44.37
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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