Molecule

ID:58254

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃S
Molecular Mass
256.12234
Exact Mass
254.94658021
Charge
0
InChI
InChI=1S/C8H6BrN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKey
XWHAVZKPVJXNCK-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1n[nH]c(=S)[nH]1
Isomeric Smiles
[nH]1c(n[nH]c1=S)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
7.7913775
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.9508898
LogD (pH = 7.4)
2.8179855
Log P
2.9529383
Molar Refractivity
59.4498
Polarizability
22.483095
Polar Surface Area
36.42
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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