Molecule

ID:42922

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O
Molecular Mass
206.28412
Exact Mass
206.14191321
Charge
0
InChI
InChI=1S/C12H18N2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h2-5,15H,6-10H2,1H3
InChIKey
ZCAGHLIBKHFJDU-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)N1CCN(CC1)C
Isomeric Smiles
N1(c2ccc(cc2)CO)CCN(CC1)C
Calculated Properties
JChem
Acid pKa
15.143573
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2148169
LogD (pH = 7.4)
0.53618646
Log P
1.1610595
Molar Refractivity
63.3526
Polarizability
23.932926
Polar Surface Area
26.71
Rotatable Bonds
2
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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