Molecule

ID:101866

General Information
Structure
MolImage
Molecular Formula
C₉H₉NS
Molecular Mass
163.23946
Exact Mass
163.04557029
Charge
0
InChI
InChI=1S/C9H9NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)
InChIKey
IRXWBCKPECPALY-UHFFFAOYSA-N
Canonic Smiles
S=C1NCCc2c1cccc2
Isomeric Smiles
C1(=S)c2c(CCN1)cccc2
Calculated Properties
JChem
Acid pKa
12.838458
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
1.9773202
LogD (pH = 7.4)
1.9773189
Log P
1.9773203
Molar Refractivity
51.3336
Polarizability
19.522642
Polar Surface Area
12.03
Rotatable Bonds
0
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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