Molecule

ID:65895

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃OS
Molecular Mass
272.12174
Exact Mass
270.94149483
Charge
0
InChI
InChI=1S/C8H6BrN3OS/c1-14-8-10-3-4-2-5(9)7(13)11-6(4)12-8/h2-3H,1H3,(H,10,11,12,13)
InChIKey
FEDCSLRPQNWUHW-UHFFFAOYSA-N
Canonic Smiles
CSc1nc2[nH]c(=O)c(cc2cn1)Br
Isomeric Smiles
n1c(nc2c(c1)cc(c(=O)[nH]2)Br)SC
Calculated Properties
JChem
Acid pKa
11.4447775
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4003646
LogD (pH = 7.4)
2.4005463
Log P
2.4005864
Molar Refractivity
62.5712
Polarizability
22.158432
Polar Surface Area
54.88
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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