Molecule

ID:62072

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrN₂OS
Molecular Mass
289.19202
Exact Mass
287.99319605
Charge
0
InChI
InChI=1S/C10H13BrN2OS/c1-6-9(11)15-10(12-6)8-4-3-5-13(8)7(2)14/h8H,3-5H2,1-2H3
InChIKey
GWQARNCIVGROQL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCCC1c1nc(c(s1)Br)C
Isomeric Smiles
c1(sc(c(n1)C)Br)C1N(C(=O)C)CCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5573577
LogD (pH = 7.4)
1.5573685
Log P
1.5573686
Molar Refractivity
62.0678
Polarizability
24.386166
Polar Surface Area
33.2
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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