Molecule

ID:116179

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrN₂OS
Molecular Mass
309.18166
Exact Mass
307.96189592
Charge
0
InChI
InChI=1S/C12H9BrN2OS/c13-8-3-4-10-11(6-8)17-12(15-10)14-7-9-2-1-5-16-9/h1-6H,7H2,(H,14,15)
InChIKey
BYVIQGAQNBVOCN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)sc(n2)NCc1ccco1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Br)NCc1occc1
Calculated Properties
JChem
Acid pKa
13.687911
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8215532
LogD (pH = 7.4)
3.8239415
Log P
3.8239722
Molar Refractivity
71.4221
Polarizability
27.82357
Polar Surface Area
38.06
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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