Molecule

ID:71255

General Information
Structure
Molecular Formula
C₁₁H₈BrClN₂O
Molecular Mass
299.55102
Exact Mass
297.95085257
Charge
0
InChI
InChI=1S/C11H8BrClN2O/c12-9-6-14-11(13)15-10(9)16-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKey
PFOACTPILUWRCT-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(c(n1)OCc1ccccc1)Br
Isomeric Smiles
n1c(c(cnc1Cl)Br)OCc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8882976
LogD (pH = 7.4)
3.8882978
Log P
3.8882978
Molar Refractivity
67.233
Polarizability
25.536558
Polar Surface Area
35.01
Rotatable Bonds
3
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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