Molecule

ID:70158

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrClN
Molecular Mass
242.4997
Exact Mass
240.92938885
Charge
0
InChI
InChI=1S/C9H5BrClN/c10-8-3-1-2-7-6(8)4-5-12-9(7)11/h1-5H
InChIKey
XUWFLTLTPVIRCV-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc2c1ccnc2Cl
Isomeric Smiles
c1(nccc2c(cccc12)Br)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.338023
LogD (pH = 7.4)
3.3380246
Log P
3.3380246
Molar Refractivity
53.8402
Polarizability
21.60004
Polar Surface Area
12.89
Rotatable Bonds
0
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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