Molecule

ID:79112

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃BrN₂OS
Molecular Mass
373.26692
Exact Mass
371.99319605
Charge
0
InChI
InChI=1S/C17H13BrN2OS/c18-16-15(22-12-13-7-3-1-4-8-13)11-19-20(17(16)21)14-9-5-2-6-10-14/h1-11H,12H2
InChIKey
VACGMGHLUBCNLK-UHFFFAOYSA-N
Canonic Smiles
O=c1c(Br)c(SCc2ccccc2)cnn1c1ccccc1
Isomeric Smiles
n1(c2ccccc2)c(=O)c(c(SCc2ccccc2)cn1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.42855
LogD (pH = 7.4)
4.42855
Log P
4.42855
Molar Refractivity
95.6517
Polarizability
35.788082
Polar Surface Area
32.67
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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