Molecule

ID:36449

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃BrN₂S
Molecular Mass
297.21402
Exact Mass
295.99828143
Charge
0
InChI
InChI=1S/C12H13BrN2S/c1-12(2)7-8-15(11(16)14-12)10-6-4-3-5-9(10)13/h3-8H,1-2H3,(H,14,16)
InChIKey
PBQZBTJYFKNGSD-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1ccccc1Br
Isomeric Smiles
N1(C(=NC(C=C1)(C)C)S)c1c(Br)cccc1
Calculated Properties
JChem
Acid pKa
6.557858
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1586876
LogD (pH = 7.4)
3.4888527
Log P
4.2001576
Molar Refractivity
74.9368
Polarizability
28.07239
Polar Surface Area
15.6
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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