Molecule

ID:101238

General Information
Structure
MolImage
Molecular Formula
C₈H₇NOS
Molecular Mass
165.21228
Exact Mass
165.02483485
Charge
0
InChI
InChI=1S/C8H7NOS/c1-9-6(5-10)4-8-7(9)2-3-11-8/h2-5H,1H3
InChIKey
XFKPNQZVRPOJNA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2c(n1C)ccs2
Isomeric Smiles
n1(c2c(cc1C=O)scc2)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.8147354
LogD (pH = 7.4)
1.8147354
Log P
1.8147354
Molar Refractivity
45.3926
Polarizability
17.834599
Polar Surface Area
22.0
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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