Molecule

ID:104497

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀ClNO₂
Molecular Mass
257.7564
Exact Mass
257.11825657
Charge
0
InChI
InChI=1S/C13H19NO2.ClH/c1-13(2,3)16-12(15)11(14)9-10-7-5-4-6-8-10;/h4-8,11H,9,14H2,1-3H3;1H/t11-;/m0./s1
InChIKey
FDMCEXDXULPJPG-MERQFXBCSA-N
Canonic Smiles
N[C@H](C(=O)OC(C)(C)C)Cc1ccccc1.Cl
Isomeric Smiles
Cl.CC(C)(C)OC(=O)[C@@H](N)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.80913645
LogD (pH = 7.4)
2.1416786
Log P
2.2774687
Molar Refractivity
63.691
Polarizability
25.512344
Polar Surface Area
52.32
Rotatable Bonds
5
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
References
Bioactivity
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