Molecule

ID:65872

General Information
Structure
Molecular Formula
C₈H₃BrN₂OS
Molecular Mass
255.09122
Exact Mass
253.91494573
Charge
0
InChI
InChI=1S/C8H3BrN2OS/c9-6-1-5-7(13-6)4(2-10)3-11-8(5)12/h1,3H,(H,11,12)
InChIKey
FIAFOJCIZMGXIV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c[nH]c(=O)c2c1sc(c2)Br
Isomeric Smiles
c12c(c(=O)[nH]cc1C#N)cc(s2)Br
Calculated Properties
JChem
Acid pKa
11.136234
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8875616
LogD (pH = 7.4)
1.8874918
Log P
1.8875624
Molar Refractivity
52.0869
Polarizability
19.408306
Polar Surface Area
52.89
Rotatable Bonds
0
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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