Molecule

ID:95861

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂BrF₃N₂O₃S
Molecular Mass
449.2422896
Exact Mass
447.97040991
Charge
0
InChI
InChI=1S/C16H12BrF3N2O3S/c17-8-7-15(23)21-11-3-1-2-4-13(11)26-14-6-5-10(16(18,19)20)9-12(14)22(24)25/h1-6,9H,7-8H2,(H,21,23)
InChIKey
PTNPPQGTHMEINO-UHFFFAOYSA-N
Canonic Smiles
BrCCC(=O)Nc1ccccc1Sc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
[N+](=O)(c1cc(ccc1Sc1ccccc1NC(=O)CCBr)C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
12.979628
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.17739
LogD (pH = 7.4)
5.177389
Log P
5.17739
Molar Refractivity
99.3396
Polarizability
35.662647
Polar Surface Area
74.92
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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