Molecule

ID:96031

General Information
Structure
Molecular Formula
C₁₇H₁₃BrClFN₂O₂S
Molecular Mass
443.7177232
Exact Mass
441.95536657
Charge
0
InChI
InChI=1S/C17H12ClFN2O2S.BrH/c18-12-3-1-11(2-4-12)15-10-24-17(21(15)9-16(22)23)20-14-7-5-13(19)6-8-14;/h1-8,10H,9H2,(H,22,23);1H
InChIKey
QBRUADYXMZAMSU-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)Nc1scc([n+]1CC(=O)O)c1ccc(cc1)Cl.[Br-]
Isomeric Smiles
[n+]1(c(scc1c1ccc(cc1)Cl)Nc1ccc(cc1)F)CC(=O)O.[Br-]
Calculated Properties
JChem
Acid pKa
2.4081416
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.22268549
LogD (pH = 7.4)
-0.739409
Log P
0.51593894
Molar Refractivity
101.181
Polarizability
35.80234
Polar Surface Area
53.21
Rotatable Bonds
5
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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