Molecule

ID:53639

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrNO₂S
Molecular Mass
258.09186
Exact Mass
256.91461137
Charge
0
InChI
InChI=1S/C8H4BrNO2S/c9-6-2-7(13-4-6)1-5(3-10)8(11)12/h1-2,4H,(H,11,12)/b5-1-
InChIKey
ROULRPKZPPOYSM-KTAJNNJTSA-N
Canonic Smiles
OC(=O)/C(=C\c1cc(cs1)Br)/C#N
Isomeric Smiles
C(=C\c1cc(cs1)Br)(\C(=O)O)/C#N
Calculated Properties
JChem
Acid pKa
1.5532677
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.75924397
LogD (pH = 7.4)
-0.8978026
Log P
2.6295788
Molar Refractivity
52.6262
Polarizability
19.630548
Polar Surface Area
61.09
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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