Molecule

ID:14632

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₀ClNO₃
Molecular Mass
249.7344
Exact Mass
249.11317119
Charge
0
InChI
InChI=1S/C11H17NO2.ClH.H2O/c1-8-4-3-5-9(2)11(8)14-7-10(13)6-12;;/h3-5,10,13H,6-7,12H2,1-2H3;1H;1H2
InChIKey
BIWCNLKGPBGESE-UHFFFAOYSA-N
Canonic Smiles
NCC(COc1c(C)cccc1C)O.O.Cl
Isomeric Smiles
c1(c(cccc1C)C)OCC(CN)O.Cl.O
Calculated Properties
JChem
Acid pKa
14.095911
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5523622
LogD (pH = 7.4)
-0.47777164
Log P
1.4150985
Molar Refractivity
56.5159
Polarizability
22.20473
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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