Molecule

ID:121920

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₆
Molecular Mass
305.71154
Exact Mass
305.06661492
Charge
0
InChI
InChI=1S/C12H16NO2.ClHO4/c1-7-11(9(3)14)6-12(10(4)15)8(2)13(7)5;2-1(3,4)5/h6H,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
NCWOVURLFISRQV-UHFFFAOYSA-M
Canonic Smiles
[O-][Cl](=O)(=O)=O.CC(=O)c1cc(C(=O)C)c([n+](c1C)C)C
Isomeric Smiles
[n+]1(c(c(cc(c1C)C(=O)C)C(=O)C)C)C.[Cl](=O)(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
14.891704
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-4.741458
LogD (pH = 7.4)
-4.741458
Log P
-4.741458
Molar Refractivity
60.5441
Polarizability
22.449621
Polar Surface Area
38.02
Rotatable Bonds
2
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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