Molecule

ID:115345

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀BrFO₃
Molecular Mass
349.1512032
Exact Mass
347.9797344
Charge
0
InChI
InChI=1S/C16H10BrFO3/c17-8-9-1-6-13-12(7-9)14(19)15(20)16(21-13)10-2-4-11(18)5-3-10/h1-7,20H,8H2
InChIKey
ACKJNRSKPPPRJW-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc2c(c1)c(=O)c(c(o2)c1ccc(cc1)F)O
Isomeric Smiles
c1(c(oc2c(c1=O)cc(cc2)CBr)c1ccc(cc1)F)O
Calculated Properties
JChem
Acid pKa
8.661953
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6357012
LogD (pH = 7.4)
3.612875
Log P
3.6360002
Molar Refractivity
82.0054
Polarizability
30.166473
Polar Surface Area
46.53
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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