Molecule

ID:52054

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN₃S
Molecular Mass
274.18068
Exact Mass
272.9935304
Charge
0
InChI
InChI=1S/C9H12BrN3S/c1-5-3-7(10)4-6(2)8(5)12-9(14)13-11/h3-4H,11H2,1-2H3,(H2,12,13,14)
InChIKey
DILNFZLORSLUJR-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1c(C)cc(cc1C)Br
Isomeric Smiles
NNC(=S)Nc1c(cc(cc1C)Br)C
Calculated Properties
JChem
Acid pKa
9.470888
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
3.2600293
LogD (pH = 7.4)
3.26283
Log P
3.2663999
Molar Refractivity
69.7779
Polarizability
25.557005
Polar Surface Area
50.08
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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