Molecule

ID:115009

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrNO₃S
Molecular Mass
300.12854
Exact Mass
298.92517606
Charge
0
InChI
InChI=1S/C10H6BrNO3S/c11-8-4-3-7(16-8)6-2-1-5(10(14)15)9(13)12-6/h1-4H,(H,12,13)(H,14,15)
InChIKey
IHJZRWLLRXWDAI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc([nH]c1=O)c1ccc(s1)Br
Isomeric Smiles
c1(c(=O)[nH]c(c2sc(cc2)Br)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7842412
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9049148
LogD (pH = 7.4)
-1.7458428
Log P
1.7496395
Molar Refractivity
63.4753
Polarizability
23.728024
Polar Surface Area
66.4
Rotatable Bonds
2
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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