Molecule

ID:61631

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrClNO
Molecular Mass
222.467
Exact Mass
220.92430347
Charge
0
InChI
InChI=1S/C6H5BrClNO/c1-10-6-5(7)2-4(8)3-9-6/h2-3H,1H3
InChIKey
AYEVELLBDURPJW-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1Br)Cl
Isomeric Smiles
c1(c(cc(cn1)Cl)Br)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5651567
LogD (pH = 7.4)
2.565157
Log P
2.565157
Molar Refractivity
43.1054
Polarizability
16.864243
Polar Surface Area
22.12
Rotatable Bonds
1
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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