Molecule

ID:27783

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrN₃OS
Molecular Mass
288.1642
Exact Mass
286.97279496
Charge
0
InChI
InChI=1S/C9H10BrN3OS/c1-2-5-13-8(11-12-9(13)15)6-3-4-7(10)14-6/h3-4H,2,5H2,1H3,(H,12,15)
InChIKey
OWJYPMPAOHAKPB-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(nnc1S)c1ccc(o1)Br
Isomeric Smiles
c1(n(c(nn1)S)CCC)c1oc(cc1)Br
Calculated Properties
JChem
Acid pKa
7.1309996
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3192453
LogD (pH = 7.4)
1.9021113
Log P
2.3289127
Molar Refractivity
75.7787
Polarizability
24.86346
Polar Surface Area
43.85
Rotatable Bonds
3
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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