Molecule

ID:5101

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrF₃N₂O₄
Molecular Mass
371.1073096
Exact Mass
369.97760347
Charge
0
InChI
InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
InChIKey
QDSWNDMHSBZXKX-JTQLQIEISA-N
Canonic Smiles
BrCC(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])(O)C
Isomeric Smiles
BrCC(O)(C)C(=O)Nc1cc(c(cc1)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.82506
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.7062478
LogD (pH = 7.4)
2.7062323
Log P
2.706248
Molar Refractivity
72.707
Polarizability
25.94434
Polar Surface Area
95.15
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.82
LOG S
-4.96
Solubility (Water)
4.10e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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