Molecule

ID:14631

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈ClNO₃
Molecular Mass
235.70782
Exact Mass
235.09752112
Charge
0
InChI
InChI=1S/C10H15NO2.ClH.H2O/c1-8-4-2-3-5-10(8)13-7-9(12)6-11;;/h2-5,9,12H,6-7,11H2,1H3;1H;1H2
InChIKey
OAHXADZMWQCIHZ-UHFFFAOYSA-N
Canonic Smiles
NCC(COc1ccccc1C)O.O.Cl
Isomeric Smiles
c1ccc(c(c1)OCC(CN)O)C.Cl.O
Calculated Properties
JChem
Acid pKa
14.09593
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.0657837
LogD (pH = 7.4)
-0.99119306
Log P
0.9016772
Molar Refractivity
51.4747
Polarizability
20.438833
Polar Surface Area
55.48
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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