Molecule

ID:35216

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrN₃S
Molecular Mass
270.14892
Exact Mass
268.96223027
Charge
0
InChI
InChI=1S/C9H8BrN3S/c10-7-3-1-6(2-4-7)8-5-14-9(11)13-12-8/h1-4H,5H2,(H2,11,13)
InChIKey
SZGNSUIONWAXED-UHFFFAOYSA-N
Canonic Smiles
NC1=NN=C(CS1)c1ccc(cc1)Br
Isomeric Smiles
N1=C(c2ccc(cc2)Br)CSC(=N1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1539335
LogD (pH = 7.4)
2.1591353
Log P
2.159202
Molar Refractivity
62.6936
Polarizability
23.598722
Polar Surface Area
50.74
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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