Molecule

ID:75663

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrNO₂S
Molecular Mass
278.16608
Exact Mass
276.97721163
Charge
0
InChI
InChI=1S/C9H12BrNO2S/c1-2-7-11-14(12,13)9-6-4-3-5-8(9)10/h3-6,11H,2,7H2,1H3
InChIKey
PYFAHNNJLVPABD-UHFFFAOYSA-N
Canonic Smiles
CCCNS(=O)(=O)c1ccccc1Br
Isomeric Smiles
O=S(=O)(c1ccccc1Br)NCCC
Calculated Properties
JChem
Acid pKa
9.149679
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4509494
LogD (pH = 7.4)
2.4442554
Log P
2.4510357
Molar Refractivity
60.008
Polarizability
24.001299
Polar Surface Area
46.17
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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