Molecule

ID:23907

General Information
Structure
Molecular Formula
C₁₀H₁₆ClNO₃
Molecular Mass
233.69194
Exact Mass
233.08187106
Charge
0
InChI
InChI=1S/C10H15NO3.ClH/c1-3-11(4-2)6-9-5-8(7-14-9)10(12)13;/h5,7H,3-4,6H2,1-2H3,(H,12,13);1H
InChIKey
BAOFNGGDTDXYNK-UHFFFAOYSA-N
Canonic Smiles
CCN(Cc1occ(c1)C(=O)O)CC.Cl
Isomeric Smiles
c1(cc(oc1)CN(CC)CC)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.9521794
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.384251
LogD (pH = 7.4)
-1.3948852
Log P
-1.3779666
Molar Refractivity
53.745
Polarizability
20.28136
Polar Surface Area
53.68
Rotatable Bonds
5
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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