Molecule

ID:6622

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrF₃NO
Molecular Mass
256.0199096
Exact Mass
254.95066045
Charge
0
InChI
InChI=1S/C7H5BrF3NO/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2
InChIKey
RAQMUBDHNKQNTD-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Br)OC(F)(F)F
Isomeric Smiles
c1c(c(cc(c1)N)Br)OC(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3393214
LogD (pH = 7.4)
3.3441224
Log P
3.3441842
Molar Refractivity
41.4515
Polarizability
16.658064
Polar Surface Area
35.25
Rotatable Bonds
2
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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