Molecule
ID:51944
General Information
Molecular Formula
C₈H₆BrNS
Molecular Mass
228.10894
Exact Mass
226.9404322
Charge
0
InChI
InChI=1S/C8H6BrNS/c1-6-2-3-8(10-5-11)7(9)4-6/h2-4H,1H3
InChIKey
DQXSCOWMTPPFCJ-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1Br)C
Isomeric Smiles
c1(c(cc(cc1)C)Br)N=C=S
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.2772446
LogD (pH = 7.4)
4.277245
Log P
4.277245
Molar Refractivity
55.7849
Polarizability
20.516157
Polar Surface Area
12.36
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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