Molecule

ID:63706

General Information
Structure
Molecular Formula
C₁₄H₁₃BrF₃NO₂
Molecular Mass
364.1577296
Exact Mass
363.00817532
Charge
0
InChI
InChI=1S/C14H13BrF3NO2/c15-11-3-1-9(2-4-11)12(20)10-5-7-19(8-6-10)13(21)14(16,17)18/h1-4,10H,5-8H2
InChIKey
KVOSCEKBAMQYAE-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)Br)C1CCN(CC1)C(=O)C(F)(F)F
Isomeric Smiles
C1N(C(=O)C(F)(F)F)CCC(C(=O)c2ccc(Br)cc2)C1
Calculated Properties
JChem
Acid pKa
16.271034
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1454947
LogD (pH = 7.4)
3.1454947
Log P
3.1454947
Molar Refractivity
75.0913
Polarizability
28.00228
Polar Surface Area
37.38
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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