Molecule

ID:54070

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClNO₃
Molecular Mass
243.68676
Exact Mass
243.06622099
Charge
0
InChI
InChI=1S/C11H13NO3.ClH/c1-2-14-11(13)10-7-12-8-5-3-4-6-9(8)15-10;/h3-6,10,12H,2,7H2,1H3;1H
InChIKey
HKEHBZWFBLEGPW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CNc2c(O1)cccc2.Cl
Isomeric Smiles
c1ccc2c(c1)OC(CN2)C(=O)OCC.Cl
Calculated Properties
JChem
Acid pKa
18.117666
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2951642
LogD (pH = 7.4)
1.3092862
Log P
1.3094693
Molar Refractivity
56.0936
Polarizability
21.406487
Polar Surface Area
47.56
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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