Molecule

ID:113253

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrN₂S
Molecular Mass
283.18744
Exact Mass
281.98263136
Charge
0
InChI
InChI=1S/C11H11BrN2S/c12-8-3-4-9-10(7-8)15-11(13-9)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2
InChIKey
AYAVCCOKMKNKNY-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)sc(n2)N1CCCC1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Br)N1CCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.0799103
LogD (pH = 7.4)
4.080311
Log P
4.0803156
Molar Refractivity
66.1944
Polarizability
26.12322
Polar Surface Area
16.13
Rotatable Bonds
1
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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