Molecule

ID:55035

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClNO₃
Molecular Mass
231.67606
Exact Mass
231.06622099
Charge
0
InChI
InChI=1S/C10H13NO3.ClH/c1-13-10(12)8-3-2-4-9(7-8)14-6-5-11;/h2-4,7H,5-6,11H2,1H3;1H
InChIKey
ATWQYLCSHSUIPI-UHFFFAOYSA-N
Canonic Smiles
NCCOc1cccc(c1)C(=O)OC.Cl
Isomeric Smiles
C(=O)(c1cc(OCCN)ccc1)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9395301
LogD (pH = 7.4)
-0.83389187
Log P
1.0220677
Molar Refractivity
52.4963
Polarizability
20.638988
Polar Surface Area
61.55
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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