Molecule

ID:24554

General Information
Structure
Molecular Formula
C₆H₈BrNS
Molecular Mass
206.10342
Exact Mass
204.95608226
Charge
0
InChI
InChI=1S/C6H8BrNS/c1-4(8)5-2-3-6(7)9-5/h2-4H,8H2,1H3
InChIKey
NYBMETYMNLJOEL-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(s1)Br)N
Isomeric Smiles
s1c(ccc1Br)C(N)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.5190336
LogD (pH = 7.4)
0.8489445
Log P
2.3632193
Molar Refractivity
42.6228
Polarizability
17.079823
Polar Surface Area
26.02
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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