Molecule

ID:121477

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅Cl₂NO₅
Molecular Mass
324.1572
Exact Mass
323.03272795
Charge
0
InChI
InChI=1S/C10H13Cl2NO.C2H2O4/c1-7(14)5-13-6-8-9(11)3-2-4-10(8)12;3-1(4)2(5)6/h2-4,7,13-14H,5-6H2,1H3;(H,3,4)(H,5,6)
InChIKey
MXGMUOUUWMVFAX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.CC(CNCc1c(Cl)cccc1Cl)O
Isomeric Smiles
c1(c(Cl)cccc1Cl)CNCC(O)C.C(=O)(C(=O)O)O
Calculated Properties
JChem
Acid pKa
15.296023
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.030589858
LogD (pH = 7.4)
1.7636706
Log P
2.466157
Molar Refractivity
59.6267
Polarizability
23.597713
Polar Surface Area
32.26
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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