Molecule

ID:89971

General Information
Structure
Molecular Formula
C₁₀H₁₂BrNO₃S
Molecular Mass
306.17618
Exact Mass
304.97212625
Charge
0
InChI
InChI=1S/C10H12BrNO3S/c11-9-1-3-10(4-2-9)16(13,14)12-5-7-15-8-6-12/h1-4H,5-8H2
InChIKey
JWJRLABLXQZFAR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)S(=O)(=O)N1CCOCC1
Isomeric Smiles
Brc1ccc(cc1)S(=O)(=O)N1CCOCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5768809
LogD (pH = 7.4)
1.5768809
Log P
1.5768809
Molar Refractivity
64.7066
Polarizability
25.878124
Polar Surface Area
46.61
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
No Data Available
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Molecule Details
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References
Bioactivity
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