Molecule

ID:80701

General Information
Structure
Molecular Formula
C₇H₅BrN₂OS
Molecular Mass
245.0964
Exact Mass
243.93059579
Charge
0
InChI
InChI=1S/C7H5BrN2OS/c1-4-9-7(10-11-4)5-2-3-6(8)12-5/h2-3H,1H3
InChIKey
ZNWQLJYQXULFQB-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(n1)c1ccc(s1)Br
Isomeric Smiles
n1c(C)onc1c1ccc(s1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7698343
LogD (pH = 7.4)
2.7698345
Log P
2.7698345
Molar Refractivity
60.1985
Polarizability
19.196291
Polar Surface Area
38.92
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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