Molecule

ID:54851

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrNS
Molecular Mass
232.1407
Exact Mass
230.97173233
Charge
0
InChI
InChI=1S/C8H10BrNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,5-6,10H2
InChIKey
ZVFKJMXTWOTCSR-UHFFFAOYSA-N
Canonic Smiles
NCCSc1ccc(cc1)Br
Isomeric Smiles
c1(SCCN)ccc(Br)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.6754624
LogD (pH = 7.4)
0.25474963
Log P
2.3135464
Molar Refractivity
54.5927
Polarizability
21.302881
Polar Surface Area
26.02
Rotatable Bonds
3
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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