Molecule

ID:85443

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀O₂S
Molecular Mass
230.2823
Exact Mass
230.04015056
Charge
0
InChI
InChI=1S/C13H10O2S/c14-12-6-2-1-5-11(12)13(15)8-7-10-4-3-9-16-10/h1-9,14H
InChIKey
KROMWFWQAIFUPA-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1O)/C=C/c1cccs1
Isomeric Smiles
s1c(ccc1)/C=C/C(=O)c1c(cccc1)O
Calculated Properties
JChem
Acid pKa
8.192811
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1487675
LogD (pH = 7.4)
4.0852594
Log P
4.1496415
Molar Refractivity
65.7478
Polarizability
24.58615
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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