Molecule

ID:47866

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O
Molecular Mass
180.24684
Exact Mass
180.12626314
Charge
0
InChI
InChI=1S/C10H16N2O/c1-8-7-9(3-4-10(8)11)12(2)5-6-13/h3-4,7,13H,5-6,11H2,1-2H3
InChIKey
YQBACZGTCZERHM-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ccc(c(c1)C)N)C
Isomeric Smiles
c1(cc(c(cc1)N)C)N(CCO)C
Calculated Properties
JChem
Acid pKa
15.579821
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.55345696
LogD (pH = 7.4)
1.0630168
Log P
1.0756831
Molar Refractivity
56.5205
Polarizability
20.51416
Polar Surface Area
49.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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