Molecule

ID:76281

General Information
Structure
Molecular Formula
C₁₂H₁₃Cl₂NO₅
Molecular Mass
322.14132
Exact Mass
321.01707788
Charge
0
InChI
InChI=1S/C10H11Cl2NO.C2H2O4/c11-8-3-7(4-9(12)5-8)10-6-13-1-2-14-10;3-1(4)2(5)6/h3-5,10,13H,1-2,6H2;(H,3,4)(H,5,6)
InChIKey
SCMJVEVHDSRJCV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.Clc1cc(cc(c1)Cl)C1OCCNC1
Isomeric Smiles
O=C(C(=O)O)O.N1CC(c2cc(cc(c2)Cl)Cl)OCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.16433574
LogD (pH = 7.4)
1.8963206
Log P
2.5809505
Molar Refractivity
57.6603
Polarizability
22.94136
Polar Surface Area
21.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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