Molecule

ID:83755

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄ClNO₄
Molecular Mass
331.75036
Exact Mass
331.06113561
Charge
0
InChI
InChI=1S/C17H14N.ClHO4/c1-2-7-16-13(5-1)8-9-14-12-18-10-4-3-6-15(18)11-17(14)16;2-1(3,4)5/h1-7,10-12H,8-9H2;(H,2,3,4,5)/q+1;/p-1
InChIKey
ZNPPEIMDMYNUBK-UHFFFAOYSA-M
Canonic Smiles
c1ccc2c(c1)CCc1c2cc2cccc[n+]2c1.[O-][Cl](=O)(=O)=O
Isomeric Smiles
[Cl](=O)(=O)(=O)[O-].[n+]12ccccc1cc1c(c2)CCc2c1cccc2
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
1.4063644
LogD (pH = 7.4)
1.4063644
Log P
1.4063644
Molar Refractivity
75.9001
Polarizability
30.431862
Polar Surface Area
4.1
Rotatable Bonds
0
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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