Molecule

ID:6321

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₂S
Molecular Mass
220.28748
Exact Mass
220.05580062
Charge
0
InChI
InChI=1S/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3
InChIKey
VXLXQOMDQVQQLA-UHFFFAOYSA-N
Canonic Smiles
CCc1ccsc1c1ccc(c(c1)O)O
Isomeric Smiles
Oc1c(O)cc(cc1)c1sccc1CC
Calculated Properties
JChem
Acid pKa
8.994519
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.7483406
LogD (pH = 7.4)
3.7376444
Log P
3.7484787
Molar Refractivity
61.6881
Polarizability
24.736612
Polar Surface Area
40.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.09
LOG S
-3.7
Solubility (Water)
4.43e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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