Molecule

ID:53504

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂Cl₂N₂O₅
Molecular Mass
323.12938
Exact Mass
322.01232685
Charge
0
InChI
InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1
InChIKey
WIIZWVCIJKGZOK-RKDXNWHRSA-N
Canonic Smiles
OC[C@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
Isomeric Smiles
[N+](=O)(c1ccc([C@H]([C@H](NC(=O)C(Cl)Cl)CO)O)cc1)[O-]
Calculated Properties
JChem
Acid pKa
7.4943175
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.87482697
LogD (pH = 7.4)
0.66041094
Log P
0.8787035
Molar Refractivity
73.2007
Polarizability
27.817905
Polar Surface Area
115.38
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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