Molecule

ID:28033

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄BrN₃OS
Molecular Mass
340.23876
Exact Mass
339.00409508
Charge
0
InChI
InChI=1S/C13H14BrN3OS/c1-3-8-17-12(15-16-13(17)19)9(2)18-11-6-4-10(14)5-7-11/h3-7,9H,1,8H2,2H3,(H,16,19)
InChIKey
LDTDRVGVKBWRPS-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1C(Oc1ccc(cc1)Br)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1ccc(Br)cc1)C)CC=C
Calculated Properties
JChem
Acid pKa
7.3397737
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5981746
LogD (pH = 7.4)
3.2903118
Log P
3.6041925
Molar Refractivity
83.291
Polarizability
31.340843
Polar Surface Area
39.94
Rotatable Bonds
5
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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