Molecule

ID:52056

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrN₃S
Molecular Mass
246.12752
Exact Mass
244.96223027
Charge
0
InChI
InChI=1S/C7H8BrN3S/c8-5-1-3-6(4-2-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
InChIKey
ACKSCWQUPJXVIC-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1ccc(cc1)Br
Isomeric Smiles
NNC(=S)Nc1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
9.50371
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.2331889
LogD (pH = 7.4)
2.2362401
Log P
2.2395573
Molar Refractivity
59.6955
Polarizability
22.051407
Polar Surface Area
50.08
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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