Molecule

ID:37507

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO₂
Molecular Mass
243.72982
Exact Mass
243.1026065
Charge
0
InChI
InChI=1S/C12H17NO2.ClH/c1-15-12-5-3-2-4-10(12)11-7-13-6-9(11)8-14;/h2-5,9,11,13-14H,6-8H2,1H3;1H/t9-,11+;/m0./s1
InChIKey
BGHHGEJPXGQAHN-QLSWKGBWSA-N
Canonic Smiles
OC[C@@H]1CNC[C@H]1c1ccccc1OC.Cl
Isomeric Smiles
C1[C@H]([C@@H](CN1)CO)c1c(cccc1)OC.Cl
Calculated Properties
JChem
Acid pKa
15.409583
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.7098656
LogD (pH = 7.4)
-2.3154156
Log P
0.5238755
Molar Refractivity
59.5657
Polarizability
23.390915
Polar Surface Area
41.49
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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