Molecule

ID:45178

General Information
Structure
Molecular Formula
C₇H₂BrClF₃NO₂
Molecular Mass
304.4484896
Exact Mass
302.89095265
Charge
0
InChI
InChI=1S/C7H2BrClF3NO2/c8-4-1-3(7(10,11)12)5(9)2-6(4)13(14)15/h1-2H
InChIKey
COXWQBVLBUBRPG-UHFFFAOYSA-N
Canonic Smiles
Clc1cc([N+](=O)[O-])c(cc1C(F)(F)F)Br
Isomeric Smiles
c1([N+](=O)[O-])cc(c(C(F)(F)F)cc1Br)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.1638756
LogD (pH = 7.4)
4.1638756
Log P
4.1638756
Molar Refractivity
51.784
Polarizability
18.907877
Polar Surface Area
45.82
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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