Molecule

ID:25614

General Information
Structure
Molecular Formula
C₁₇H₁₁Cl₂NO₂
Molecular Mass
332.18074
Exact Mass
331.01668396
Charge
0
InChI
InChI=1S/C17H11Cl2NO2/c1-9-14(17(21)22)12-3-2-4-13(19)16(12)20-15(9)10-5-7-11(18)8-6-10/h2-8H,1H3,(H,21,22)
InChIKey
ULBAOSPTEYDMEE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1nc2c(Cl)cccc2c(c1C)C(=O)O
Isomeric Smiles
n1c(c(c(c2c1c(Cl)ccc2)C(=O)O)C)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.3774476
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4328458
LogD (pH = 7.4)
2.1342857
Log P
5.54307
Molar Refractivity
86.6505
Polarizability
35.734478
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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