Molecule
ID:99189
General Information
Molecular Formula
C₁₅H₄BrF₁₇O₃
Molecular Mass
635.0673144
Exact Mass
633.90723573
Charge
0
InChI
InChI=1S/C15H4BrF17O3/c16-6-3-1-5(2-4-6)7(34)8(17,11(21,22)23)35-15(32,33)10(20,13(27,28)29)36-14(30,31)9(18,19)12(24,25)26/h1-4H
InChIKey
ZZUHWLUVQQXPAI-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F
Isomeric Smiles
O=C(c1ccc(cc1)Br)C(OC(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
8.905964
LogD (pH = 7.4)
8.905964
Log P
8.905964
Molar Refractivity
83.3924
Polarizability
31.22394
Polar Surface Area
35.53
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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