Molecule

ID:112615

General Information
Structure
Molecular Formula
C₁₀H₁₆ClNO₂
Molecular Mass
217.69254
Exact Mass
217.08695644
Charge
0
InChI
InChI=1S/C10H15NO2.ClH/c1-7(11-2)10(13)8-3-5-9(12)6-4-8;/h3-7,10-13H,1-2H3;1H
InChIKey
ICBZSKCTKKUQSY-UHFFFAOYSA-N
Canonic Smiles
CNC(C(c1ccc(cc1)O)O)C.Cl
Isomeric Smiles
Cl.CNC(C)C(O)c1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
9.19267
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.1565952
LogD (pH = 7.4)
-1.0539908
Log P
0.2835567
Molar Refractivity
51.6682
Polarizability
20.436266
Polar Surface Area
52.49
Rotatable Bonds
3
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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