Molecule

ID:45461

General Information
Structure
Molecular Formula
C₁₂H₁₈N₂O
Molecular Mass
206.28412
Exact Mass
206.14191321
Charge
0
InChI
InChI=1S/C12H18N2O/c1-8(2)7-12(15)14-11-6-4-5-10(13)9(11)3/h4-6,8H,7,13H2,1-3H3,(H,14,15)
InChIKey
WTJRQPZPPXOYBY-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)Nc1cccc(c1C)N)C
Isomeric Smiles
c1(c(NC(=O)CC(C)C)cccc1N)C
Calculated Properties
JChem
Acid pKa
14.283122
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3149621
LogD (pH = 7.4)
2.327414
Log P
2.3275752
Molar Refractivity
64.4391
Polarizability
23.638151
Polar Surface Area
55.12
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
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Molecule Details
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References
Bioactivity
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