Molecule

ID:51328

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrN₃S
Molecular Mass
270.14892
Exact Mass
268.96223027
Charge
0
InChI
InChI=1S/C9H8BrN3S/c1-13-8(11-12-9(13)14)6-3-2-4-7(10)5-6/h2-5H,1H3,(H,12,14)
InChIKey
BOPAGWTWVHPEEC-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1n[nH]c(=S)n1C
Isomeric Smiles
n1(c(n[nH]c1=S)c1cc(Br)ccc1)C
Calculated Properties
JChem
Acid pKa
7.747902
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.174351
LogD (pH = 7.4)
3.030005
Log P
3.1766143
Molar Refractivity
64.3465
Polarizability
24.30525
Polar Surface Area
27.63
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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