Molecule

ID:6375

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀O₂S
Molecular Mass
242.293
Exact Mass
242.04015056
Charge
0
InChI
InChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H
InChIKey
MDGWZLQPNOETLH-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1sc2c(c1)ccc(c2)O
Isomeric Smiles
c1cc(O)cc2sc(c3ccc(O)cc3)cc12
Calculated Properties
JChem
Acid pKa
9.182101
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.8859818
LogD (pH = 7.4)
3.8789747
Log P
3.8860714
Molar Refractivity
68.2802
Polarizability
28.701757
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.57
LOG S
-4.37
Solubility (Water)
1.04e-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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