Molecule

ID:19871

General Information
Structure
Molecular Formula
C₁₃H₂₂N₂O
Molecular Mass
222.32658
Exact Mass
222.17321333
Charge
0
InChI
InChI=1S/C13H22N2O/c1-4-15(5-2)8-9-16-13-10-11(3)6-7-12(13)14/h6-7,10H,4-5,8-9,14H2,1-3H3
InChIKey
GKPAFKQMZHAJCG-UHFFFAOYSA-N
Canonic Smiles
CCN(CCOc1cc(C)ccc1N)CC
Isomeric Smiles
c1(c(ccc(c1)C)N)OCCN(CC)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1758423
LogD (pH = 7.4)
0.27693892
Log P
2.2323303
Molar Refractivity
69.7791
Polarizability
26.499949
Polar Surface Area
38.49
Rotatable Bonds
6
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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