Molecule

ID:116275

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀BrN₃S
Molecular Mass
320.2076
Exact Mass
318.97788034
Charge
0
InChI
InChI=1S/C13H10BrN3S/c14-9-4-5-11-12(7-9)18-13(17-11)16-8-10-3-1-2-6-15-10/h1-7H,8H2,(H,16,17)
InChIKey
UNCWOOQWCOBZHE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)sc(n2)NCc1ccccn1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Br)NCc1ncccc1
Calculated Properties
JChem
Acid pKa
13.846137
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6238234
LogD (pH = 7.4)
3.6274781
Log P
3.627525
Molar Refractivity
76.3521
Polarizability
30.001348
Polar Surface Area
37.81
Rotatable Bonds
3
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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