Molecule

ID:80925

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrN₃OS
Molecular Mass
274.13762
Exact Mass
272.95714489
Charge
0
InChI
InChI=1S/C8H8BrN3OS/c9-6-1-2-7(13)5(3-6)4-11-12-8(10)14/h1-4,13H,(H3,10,12,14)
InChIKey
AMZRNDJCSNFEHY-UHFFFAOYSA-N
Canonic Smiles
NC(=S)N/N=C/c1cc(Br)ccc1O
Isomeric Smiles
N(=C\c1cc(ccc1O)Br)/NC(=S)N
Calculated Properties
JChem
Acid pKa
8.330549
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
2.1298158
LogD (pH = 7.4)
2.0826402
Log P
2.1304717
Molar Refractivity
63.8363
Polarizability
23.861559
Polar Surface Area
70.64
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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