Molecule

ID:35044

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrNO₄S₂
Molecular Mass
314.17672
Exact Mass
312.90781174
Charge
0
InChI
InChI=1S/C7H8BrNO4S2/c1-9(4-6(10)11)15(12,13)7-3-2-5(8)14-7/h2-3H,4H2,1H3,(H,10,11)
InChIKey
YGQMCSUBRSQODB-UHFFFAOYSA-N
Canonic Smiles
CN(S(=O)(=O)c1ccc(s1)Br)CC(=O)O
Isomeric Smiles
S(=O)(=O)(c1sc(cc1)Br)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
2.4176075
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5643057
LogD (pH = 7.4)
-2.128631
Log P
1.3857986
Molar Refractivity
57.1423
Polarizability
23.661314
Polar Surface Area
74.68
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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