Molecule

ID:25976

General Information
Structure
Molecular Formula
C₁₄H₉BrClFO₂
Molecular Mass
343.5754632
Exact Mass
341.94584743
Charge
0
InChI
InChI=1S/C14H9BrClFO2/c15-10-4-5-14(9(6-10)7-18)19-8-11-12(16)2-1-3-13(11)17/h1-7H,8H2
InChIKey
QQKRWRWITXVNQN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)ccc1OCc1c(F)cccc1Cl
Isomeric Smiles
c1(COc2c(cc(cc2)Br)C=O)c(Cl)cccc1F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.7680492
LogD (pH = 7.4)
4.7680492
Log P
4.7680492
Molar Refractivity
76.3618
Polarizability
28.808609
Polar Surface Area
26.3
Rotatable Bonds
4
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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