Molecule

ID:57711

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrN₂OS
Molecular Mass
283.14438
Exact Mass
281.94624585
Charge
0
InChI
InChI=1S/C10H7BrN2OS/c11-7-2-3-8-9(6-7)15-10(14)13(8)5-1-4-12/h2-3,6H,1,5H2
InChIKey
OUKLOOLPPPWUDP-UHFFFAOYSA-N
Canonic Smiles
N#CCCn1c(=O)sc2c1ccc(c2)Br
Isomeric Smiles
c1(=O)n(c2c(s1)cc(cc2)Br)CCC#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.395278
LogD (pH = 7.4)
2.395278
Log P
2.395278
Molar Refractivity
63.2095
Polarizability
23.95141
Polar Surface Area
44.1
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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