Molecule

ID:55100

General Information
Structure
Molecular Formula
C₁₅H₉BrCl₂N₂O
Molecular Mass
384.05476
Exact Mass
381.92753028
Charge
0
InChI
InChI=1S/C15H8BrClN2O.ClH/c16-10-1-2-13-11(7-10)12(15(17)20)8-14(19-13)9-3-5-18-6-4-9;/h1-8H;1H
InChIKey
CALWOZDMTDAGIJ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(cc(n2)c1ccncc1)C(=O)Cl.Cl
Isomeric Smiles
c1(c2c(nc(c1)c1ccncc1)ccc(c2)Br)C(=O)Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8882113
LogD (pH = 7.4)
3.9057398
Log P
3.905969
Molar Refractivity
81.3241
Polarizability
33.417984
Polar Surface Area
42.85
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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