Molecule

ID:37514

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀ClNO₂
Molecular Mass
257.7564
Exact Mass
257.11825657
Charge
0
InChI
InChI=1S/C13H19NO2.ClH/c1-2-16-12-5-3-4-10(6-12)13-8-14-7-11(13)9-15;/h3-6,11,13-15H,2,7-9H2,1H3;1H/t11-,13-;/m0./s1
InChIKey
ZFVKIUDYBCLYMK-JZKFLRDJSA-N
Canonic Smiles
CCOc1cccc(c1)[C@@H]1CNC[C@H]1CO.Cl
Isomeric Smiles
C1[C@H]([C@@H](CN1)CO)c1cc(ccc1)OCC.Cl
Calculated Properties
JChem
Acid pKa
15.409716
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.354798
LogD (pH = 7.4)
-2.0180457
Log P
0.8806834
Molar Refractivity
64.3143
Polarizability
25.232742
Polar Surface Area
41.49
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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