Molecule

ID:106935

General Information
Structure
Molecular Formula
C₉H₁₀BrN₃S
Molecular Mass
272.1648
Exact Mass
270.97788034
Charge
0
InChI
InChI=1S/C9H9N3S.BrH/c10-8-7(13-9(11)12-8)6-4-2-1-3-5-6;/h1-5H,10H2,(H2,11,12);1H
InChIKey
JFSDUFWHNHMSRU-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(c(s1)c1ccccc1)N.Br
Isomeric Smiles
Br.Nc1nc(N)c(s1)c1ccccc1
Calculated Properties
JChem
Acid pKa
17.10975
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7937844
LogD (pH = 7.4)
1.8953536
Log P
1.8968257
Molar Refractivity
55.3743
Polarizability
21.29965
Polar Surface Area
64.93
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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