Molecule

ID:88968

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂Br₂N₂S
Molecular Mass
316.05658
Exact Mass
313.90879339
Charge
0
InChI
InChI=1S/C7H11BrN2S.BrH/c1-7(2,3)4-5(8)11-6(9)10-4;/h1-3H3,(H2,9,10);1H
InChIKey
NLQBJHKZVBOVLM-UHFFFAOYSA-N
Canonic Smiles
Nc1sc(c(n1)C(C)(C)C)Br.Br
Isomeric Smiles
n1c(N)sc(c1C(C)(C)C)Br.Br
Calculated Properties
JChem
Acid pKa
16.369131
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3471801
LogD (pH = 7.4)
3.352944
Log P
3.3530178
Molar Refractivity
50.5167
Polarizability
19.479841
Polar Surface Area
38.91
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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