Molecule

ID:95591

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₄BrF₁₂NO
Molecular Mass
604.2267984
Exact Mass
603.00671471
Charge
0
InChI
InChI=1S/C21H14BrF12NO/c1-9(22)2-16(36)35-17(10-3-12(18(23,24)25)7-13(4-10)19(26,27)28)11-5-14(20(29,30)31)8-15(6-11)21(32,33)34/h3-9,17H,2H2,1H3,(H,35,36)
InChIKey
XGNJPEGIXLDMAQ-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)NC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Br
Isomeric Smiles
N(C(=O)CC(Br)C)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.0042157
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
7.5780773
LogD (pH = 7.4)
7.155852
Log P
7.589922
Molar Refractivity
109.0077
Polarizability
38.977283
Polar Surface Area
29.1
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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