Molecule

ID:52053

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNS
Molecular Mass
242.13552
Exact Mass
240.95608226
Charge
0
InChI
InChI=1S/C9H8BrNS/c1-6-3-8(10)4-7(2)9(6)11-5-12/h3-4H,1-2H3
InChIKey
CAANWLMQHPUROR-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1c(C)cc(cc1C)Br
Isomeric Smiles
c1(c(cc(cc1C)Br)C)N=C=S
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.7906637
LogD (pH = 7.4)
4.7906666
Log P
4.7906666
Molar Refractivity
60.8261
Polarizability
22.265224
Polar Surface Area
12.36
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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