Molecule

ID:52996

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrClN
Molecular Mass
206.4676
Exact Mass
204.92938885
Charge
0
InChI
InChI=1S/C6H5BrClN/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
InChIKey
YYBRLVWWPRAQDX-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Cl)cc(c1)Br
Isomeric Smiles
c1(cc(cc(c1)N)Br)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5163915
LogD (pH = 7.4)
2.517108
Log P
2.5171173
Molar Refractivity
43.186
Polarizability
16.242271
Polar Surface Area
26.02
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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