Molecule

ID:50725

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrF₃N₃O₅
Molecular Mass
386.0788896
Exact Mass
384.952117
Charge
0
InChI
InChI=1S/C10H7BrF3N3O5/c11-8-5(1-2-15-9(18)10(12,13)14)3-6(16(19)20)4-7(8)17(21)22/h3-4H,1-2H2,(H,15,18)
InChIKey
JMLJZKKJBVCMLL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(CCNC(=O)C(F)(F)F)c(c(c1)[N+](=O)[O-])Br
Isomeric Smiles
c1([N+](=O)[O-])cc([N+](=O)[O-])cc(c1Br)CCNC(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.752169
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.3826704
LogD (pH = 7.4)
2.0521362
Log P
2.9875717
Molar Refractivity
72.0126
Polarizability
25.744028
Polar Surface Area
120.74
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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