Molecule

ID:88980

General Information
Structure
Molecular Formula
C₁₀H₇BrOS
Molecular Mass
255.13098
Exact Mass
253.94009784
Charge
0
InChI
InChI=1S/C10H7BrOS/c11-6-9(12)7-1-2-10-8(5-7)3-4-13-10/h1-5H,6H2
InChIKey
NTQPGUCRHJHYIA-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc2c(c1)ccs2
Isomeric Smiles
s1c2c(cc(cc2)C(=O)CBr)cc1
Calculated Properties
JChem
Acid pKa
15.419953
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1297572
LogD (pH = 7.4)
3.1297572
Log P
3.1297572
Molar Refractivity
57.5376
Polarizability
22.875591
Polar Surface Area
17.07
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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