Molecule

ID:37515

General Information
Structure
Molecular Formula
C₁₃H₂₀ClNO₃
Molecular Mass
273.7558
Exact Mass
273.11317119
Charge
0
InChI
InChI=1S/C13H19NO3.ClH/c1-16-11-3-9(4-12(5-11)17-2)13-7-14-6-10(13)8-15;/h3-5,10,13-15H,6-8H2,1-2H3;1H/t10-,13-;/m0./s1
InChIKey
PLIAZUSZWIAYMM-VVBGOIRUSA-N
Canonic Smiles
OC[C@@H]1CNC[C@H]1c1cc(OC)cc(c1)OC.Cl
Isomeric Smiles
C1[C@H]([C@@H](CN1)CO)c1cc(cc(c1)OC)OC.Cl
Calculated Properties
JChem
Acid pKa
15.409713
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.8686318
LogD (pH = 7.4)
-2.5095515
Log P
0.3662042
Molar Refractivity
66.0289
Polarizability
25.90992
Polar Surface Area
50.72
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
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Molecule Details
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References
Bioactivity
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