Molecule

ID:101779

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀OS
Molecular Mass
178.2508
Exact Mass
178.04523594
Charge
0
InChI
InChI=1S/C10H10OS/c1-7-2-3-10-8(4-7)5-9(6-11)12-10/h2-5,11H,6H2,1H3
InChIKey
NPSSZIBANMLQHP-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2c(s1)ccc(c2)C
Isomeric Smiles
s1c(cc2c1ccc(c2)C)CO
Calculated Properties
JChem
Acid pKa
14.399275
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7277818
LogD (pH = 7.4)
2.7277815
Log P
2.7277818
Molar Refractivity
51.0393
Polarizability
20.730572
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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