Molecule

ID:44566

General Information
Structure
Molecular Formula
C₉H₇BrN₂S₂
Molecular Mass
287.19928
Exact Mass
285.92340223
Charge
0
InChI
InChI=1S/C9H7BrN2S2/c10-6-1-3-7(4-2-6)13-8-5-12-9(11)14-8/h1-5H,(H2,11,12)
InChIKey
OZSLQISXRKZGHR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)Sc1cnc(s1)N
Isomeric Smiles
s1c(ncc1Sc1ccc(Br)cc1)N
Calculated Properties
JChem
Acid pKa
16.611452
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5894728
LogD (pH = 7.4)
3.6105835
Log P
3.6108608
Molar Refractivity
64.9069
Polarizability
24.72048
Polar Surface Area
38.91
Rotatable Bonds
2
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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