Molecule

ID:35040

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrNO₄S₂
Molecular Mass
314.17672
Exact Mass
312.90781174
Charge
0
InChI
InChI=1S/C7H8BrNO4S2/c8-5-1-2-7(14-5)15(12,13)9-4-3-6(10)11/h1-2,9H,3-4H2,(H,10,11)
InChIKey
HOYOGYSUBWGBCP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNS(=O)(=O)c1ccc(s1)Br
Isomeric Smiles
S(=O)(=O)(c1sc(cc1)Br)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
2.8584857
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1914002
LogD (pH = 7.4)
-2.1546185
Log P
1.3991352
Molar Refractivity
56.945
Polarizability
23.66134
Polar Surface Area
83.47
Rotatable Bonds
4
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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