Molecule

ID:43333

General Information
Structure
Molecular Formula
C₈H₈BrNO₃S
Molecular Mass
278.12302
Exact Mass
276.94082612
Charge
0
InChI
InChI=1S/C8H8BrNO3S/c1-4(11)10-7-5(8(12)13-2)3-6(9)14-7/h3H,1-2H3,(H,10,11)
InChIKey
UEIOMPLHLUUVMG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(sc1NC(=O)C)Br
Isomeric Smiles
c1(c(cc(s1)Br)C(=O)OC)NC(=O)C
Calculated Properties
JChem
Acid pKa
10.167879
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7456107
LogD (pH = 7.4)
2.744916
Log P
2.7456198
Molar Refractivity
55.9947
Polarizability
21.486155
Polar Surface Area
55.4
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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