Molecule

ID:47698

General Information
Structure
Molecular Formula
C₁₂H₁₈N₂O
Molecular Mass
206.28412
Exact Mass
206.14191321
Charge
0
InChI
InChI=1S/C12H18N2O/c1-9-2-3-12(11(13)8-9)14-6-4-10(15)5-7-14/h2-3,8,10,15H,4-7,13H2,1H3
InChIKey
KZHFOUNCCLELED-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ccc(cc1N)C
Isomeric Smiles
N1(c2c(cc(cc2)C)N)CCC(CC1)O
Calculated Properties
JChem
Acid pKa
15.17786
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.93704647
LogD (pH = 7.4)
1.08165
Log P
1.0838447
Molar Refractivity
63.9525
Polarizability
23.46985
Polar Surface Area
49.49
Rotatable Bonds
1
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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