Molecule

ID:95626

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅BrF₃N₅O₅S₂
Molecular Mass
488.2171096
Exact Mass
486.88675695
Charge
0
InChI
InChI=1S/C11H5BrF3N5O5S2/c12-3-7(21)16-9-17-18-10(27-9)26-8-5(19(22)23)1-4(11(13,14)15)2-6(8)20(24)25/h1-2H,3H2,(H,16,17,21)
InChIKey
LUQXYNOZQSKHSM-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1nnc(s1)Sc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])Sc1nnc(s1)NC(=O)CBr)[O-]
Calculated Properties
JChem
Acid pKa
10.265023
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
4.0239005
LogD (pH = 7.4)
4.023345
Log P
4.0239077
Molar Refractivity
96.2427
Polarizability
33.523212
Polar Surface Area
146.52
Rotatable Bonds
7
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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