Molecule

ID:91185

General Information
Structure
MolImage
Molecular Formula
C₈H₅NOS
Molecular Mass
163.1964
Exact Mass
163.00918479
Charge
0
InChI
InChI=1S/C8H5NOS/c10-5-7-4-6-2-1-3-9-8(6)11-7/h1-5H
InChIKey
HGZQKYOLRLVMHZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2c(s1)nccc2
Isomeric Smiles
s1c2c(cccn2)cc1C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8439255
LogD (pH = 7.4)
1.844001
Log P
1.844002
Molar Refractivity
43.5619
Polarizability
16.847277
Polar Surface Area
29.96
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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