Molecule

ID:83687

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃ClN₂O₄
Molecular Mass
320.72772
Exact Mass
320.05638459
Charge
0
InChI
InChI=1S/C15H13N2.ClHO4/c1-12-5-7-13(8-6-12)14-9-11-17-10-3-2-4-15(17)16-14;2-1(3,4)5/h2-11H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
SNCGJDOHZCVYGT-UHFFFAOYSA-M
Canonic Smiles
[O-][Cl](=O)(=O)=O.Cc1ccc(cc1)c1cc[n+]2c(n1)cccc2
Isomeric Smiles
[Cl](=O)(=O)(=O)[O-].[n+]12ccccc1nc(cc2)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
19.036928
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.89230895
LogD (pH = 7.4)
0.89230895
Log P
0.89230895
Molar Refractivity
70.0848
Polarizability
27.740152
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
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation