Molecule

ID:116726

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁BrN₂OS
Molecular Mass
335.21894
Exact Mass
333.97754598
Charge
0
InChI
InChI=1S/C14H11BrN2OS/c15-11-5-3-10(4-6-11)13-8-16-14(19)17(13)9-12-2-1-7-18-12/h1-8H,9H2,(H,16,19)
InChIKey
AYSHKXMMGPMNTN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1cnc(n1Cc1ccco1)S
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)Br)Cc1occc1
Calculated Properties
JChem
Acid pKa
7.4276686
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.8679838
LogD (pH = 7.4)
3.7019928
Log P
3.9766078
Molar Refractivity
81.0326
Polarizability
32.060158
Polar Surface Area
30.96
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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