Molecule

ID:117561

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrFN₃
Molecular Mass
232.0529832
Exact Mass
230.98073746
Charge
0
InChI
InChI=1S/C7H7BrFN3/c8-4-1-2-6(5(9)3-4)12-7(10)11/h1-3H,(H4,10,11,12)
InChIKey
XCMLFVHORWEGTR-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Nc1ccc(cc1F)Br
Isomeric Smiles
C(=N)(Nc1c(cc(cc1)Br)F)N
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.5313389
LogD (pH = 7.4)
0.19938245
Log P
1.8586934
Molar Refractivity
60.031
Polarizability
17.855614
Polar Surface Area
61.9
Rotatable Bonds
1
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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