Molecule

ID:86973

General Information
Structure
MolImage
Molecular Formula
C₉H₉NS
Molecular Mass
163.23946
Exact Mass
163.04557029
Charge
0
InChI
InChI=1S/C9H9NS/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3
InChIKey
DSMXCADWIFIJEX-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1cc(C)cc(c1)C
Isomeric Smiles
N(=C=S)c1cc(cc(c1)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.021912
LogD (pH = 7.4)
4.021914
Log P
4.021914
Molar Refractivity
53.2033
Polarizability
19.593847
Polar Surface Area
12.36
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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