Molecule

ID:75953

General Information
Structure
MolImage
Molecular Formula
C₉H₉NS
Molecular Mass
163.23946
Exact Mass
163.04557029
Charge
0
InChI
InChI=1S/C9H9NS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H,6,10H2
InChIKey
QUXRGPGYJFNJAG-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc2c(c1)ccs2
Isomeric Smiles
s1c2c(cc(cc2)CN)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.0032201
LogD (pH = 7.4)
0.006046568
Log P
1.975039
Molar Refractivity
47.8715
Polarizability
19.910662
Polar Surface Area
26.02
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
No Data Available
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Molecule Details
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References
Bioactivity
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