Molecule

ID:25979

General Information
Structure
Molecular Formula
C₁₄H₁₀BrClO₂
Molecular Mass
325.585
Exact Mass
323.95526924
Charge
0
InChI
InChI=1S/C14H10BrClO2/c15-12-4-5-14(11(7-12)8-17)18-9-10-2-1-3-13(16)6-10/h1-8H,9H2
InChIKey
ROBRZEPVGIQZMR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)ccc1OCc1cccc(c1)Cl
Isomeric Smiles
c1(c(OCc2cc(Cl)ccc2)ccc(c1)Br)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.625347
LogD (pH = 7.4)
4.625347
Log P
4.625347
Molar Refractivity
76.1454
Polarizability
28.996538
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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