Molecule

ID:116318

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀BrN₃S
Molecular Mass
320.2076
Exact Mass
318.97788034
Charge
0
InChI
InChI=1S/C13H10BrN3S/c14-10-3-4-11-12(6-10)18-13(17-11)16-8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17)
InChIKey
MEFFIMGPBOVTMX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)sc(n2)NCc1cccnc1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Br)NCc1cnccc1
Calculated Properties
JChem
Acid pKa
14.428624
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4710202
LogD (pH = 7.4)
3.545008
Log P
3.5460532
Molar Refractivity
76.8743
Polarizability
30.000507
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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