Molecule

ID:42823

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrNS
Molecular Mass
294.21008
Exact Mass
292.98738239
Charge
0
InChI
InChI=1S/C13H12BrNS/c14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10/h1-8H,9,15H2
InChIKey
ZHTRZAKXBXBRIV-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)CSc1ccc(cc1)Br
Isomeric Smiles
S(c1ccc(Br)cc1)Cc1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.137809
LogD (pH = 7.4)
4.1616716
Log P
4.161985
Molar Refractivity
75.8019
Polarizability
28.62208
Polar Surface Area
26.02
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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