Molecule

ID:28032

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrN₃OS
Molecular Mass
328.22806
Exact Mass
327.00409508
Charge
0
InChI
InChI=1S/C12H14BrN3OS/c1-3-16-11(14-15-12(16)18)8(2)17-10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3,(H,15,18)
InChIKey
XUAUVCCHEHLJCW-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1C(Oc1ccc(cc1)Br)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1ccc(Br)cc1)C)CC
Calculated Properties
JChem
Acid pKa
7.304647
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2232301
LogD (pH = 7.4)
2.8982453
Log P
3.2297504
Molar Refractivity
78.8769
Polarizability
29.694666
Polar Surface Area
39.94
Rotatable Bonds
4
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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