Molecule

ID:83686

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁ClN₂O₄
Molecular Mass
306.70114
Exact Mass
306.04073452
Charge
0
InChI
InChI=1S/C14H11N2.ClHO4/c1-2-6-12(7-3-1)13-9-11-16-10-5-4-8-14(16)15-13;2-1(3,4)5/h1-11H;(H,2,3,4,5)/q+1;/p-1
InChIKey
WCIFDZCQADKRCE-UHFFFAOYSA-M
Canonic Smiles
c1ccc(cc1)c1cc[n+]2c(n1)cccc2.[O-][Cl](=O)(=O)=O
Isomeric Smiles
[Cl](=O)(=O)(=O)[O-].[n+]12ccccc1nc(cc2)c1ccccc1
Calculated Properties
JChem
Acid pKa
19.025454
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.37888753
LogD (pH = 7.4)
0.37888753
Log P
0.37888753
Molar Refractivity
65.0436
Polarizability
25.97782
Polar Surface Area
16.99
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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