Molecule

ID:79736

General Information
Structure
Molecular Formula
C₁₂H₁₅Cl₂NO₅
Molecular Mass
324.1572
Exact Mass
323.03272795
Charge
0
InChI
InChI=1S/C12H15ClNO.ClHO4/c1-14(2)9-8-12(13)10-4-6-11(15-3)7-5-10;2-1(3,4)5/h4-9H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
BIJOFFSZAIIPKM-UHFFFAOYSA-M
Canonic Smiles
[O-][Cl](=O)(=O)=O.COc1ccc(cc1)/C(=C/C=[N+](C)C)/Cl
Isomeric Smiles
[Cl](=O)(=O)(=O)[O-].[N+](=C/C=C(/c1ccc(cc1)OC)\Cl)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-1.3062668
LogD (pH = 7.4)
-1.3062668
Log P
-1.3062668
Molar Refractivity
76.3793
Polarizability
24.717993
Polar Surface Area
12.24
Rotatable Bonds
3
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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