Molecule

ID:43924

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂S
Molecular Mass
229.097
Exact Mass
227.93568117
Charge
0
InChI
InChI=1S/C7H5BrN2S/c8-4-5-1-2-6-7(3-5)10-11-9-6/h1-3H,4H2
InChIKey
JEPACAAYCVWCFI-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc2c(c1)nsn2
Isomeric Smiles
c12c(nsn1)ccc(c2)CBr
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.889612
LogD (pH = 7.4)
2.8896122
Log P
2.8896122
Molar Refractivity
49.3908
Polarizability
19.344534
Polar Surface Area
25.78
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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