Molecule

ID:40320

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrNS
Molecular Mass
290.17832
Exact Mass
288.95608226
Charge
0
InChI
InChI=1S/C13H8BrNS/c14-13-8-7-12(16-13)11-6-5-9-3-1-2-4-10(9)15-11/h1-8H
InChIKey
AOPOKYGSLKAMCV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)c1ccc2c(n1)cccc2
Isomeric Smiles
c1(sc(cc1)Br)c1nc2c(cc1)cccc2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.8757777
LogD (pH = 7.4)
4.8758717
Log P
4.8758726
Molar Refractivity
68.4161
Polarizability
29.238989
Polar Surface Area
12.89
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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