Molecule

ID:41715

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrNO₂S
Molecular Mass
250.11292
Exact Mass
248.9459115
Charge
0
InChI
InChI=1S/C7H8BrNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3
InChIKey
CFBIOWPDDZPIDP-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(sc1C(=O)OCC)Br
Isomeric Smiles
c1(c(nc(s1)Br)C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3202002
LogD (pH = 7.4)
2.3202002
Log P
2.3202002
Molar Refractivity
50.0407
Polarizability
19.332487
Polar Surface Area
39.19
Rotatable Bonds
3
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
References
Bioactivity
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