Molecule

ID:77457

General Information
Structure
MolImage
Molecular Formula
C₆H₅NOS
Molecular Mass
139.175
Exact Mass
139.00918479
Charge
0
InChI
InChI=1S/C6H5NOS/c1-5-2-3-6(9-5)7-4-8/h2-3H,1H3
InChIKey
TYOUGUHTXIYXLR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(s1)N=C=O
Isomeric Smiles
s1c(ccc1C)N=C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4751003
LogD (pH = 7.4)
2.4751003
Log P
2.4751003
Molar Refractivity
36.452
Polarizability
13.119863
Polar Surface Area
29.43
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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