Molecule

ID:40353

General Information
Structure
MolImage
Molecular Formula
C₈H₇NOS
Molecular Mass
165.21228
Exact Mass
165.02483485
Charge
0
InChI
InChI=1S/C8H7NOS/c1-6-4-7(11-5-9)2-3-8(6)10/h2-4,10H,1H3
InChIKey
WEAMLHXSIBDPGN-UHFFFAOYSA-N
Canonic Smiles
N#CSc1ccc(c(c1)C)O
Isomeric Smiles
c1(c(ccc(c1)SC#N)O)C
Calculated Properties
JChem
Acid pKa
8.862591
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4803143
LogD (pH = 7.4)
2.4658751
Log P
2.4805017
Molar Refractivity
46.9455
Polarizability
17.43887
Polar Surface Area
44.02
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
No Data Available
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Molecule Details
References
Bioactivity
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