Molecule

ID:51972

General Information
Structure
Molecular Formula
C₉H₉NOS
Molecular Mass
179.23886
Exact Mass
179.04048491
Charge
0
InChI
InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3
InChIKey
IMFQYAJJXFXVMM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CN=C=S
Isomeric Smiles
C(c1ccc(cc1)OC)N=C=S
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.636452
LogD (pH = 7.4)
2.636452
Log P
2.636452
Molar Refractivity
52.4049
Polarizability
20.410357
Polar Surface Area
21.59
Rotatable Bonds
3
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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