Molecule

ID:89638

General Information
Structure
MolImage
Molecular Formula
C₆H₈BrNS
Molecular Mass
206.10342
Exact Mass
204.95608226
Charge
0
InChI
InChI=1S/C6H8BrNS/c1-8-4-5-2-3-9-6(5)7/h2-3,8H,4H2,1H3
InChIKey
FOIBDCULRFTGJL-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccsc1Br
Isomeric Smiles
s1c(c(cc1)CNC)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.52692515
LogD (pH = 7.4)
1.1592584
Log P
2.2467852
Molar Refractivity
43.1945
Polarizability
17.078352
Polar Surface Area
12.03
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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