Molecule

ID:64364

General Information
Structure
MolImage
Molecular Formula
C₄H₅NOS
Molecular Mass
115.1536
Exact Mass
115.00918479
Charge
0
InChI
InChI=1S/C4H5NOS/c6-3-4-5-1-2-7-4/h1-2,6H,3H2
InChIKey
JNHDLNXNYPLBMJ-UHFFFAOYSA-N
Canonic Smiles
OCc1nccs1
Isomeric Smiles
n1c(scc1)CO
Calculated Properties
JChem
Acid pKa
13.548539
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.062255036
LogD (pH = 7.4)
-0.062146418
Log P
-0.06214472
Molar Refractivity
27.4093
Polarizability
10.627048
Polar Surface Area
33.12
Rotatable Bonds
1
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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