Molecule

ID:7913

General Information
Structure
MolImage
Molecular Formula
C₉H₉NS
Molecular Mass
163.23946
Exact Mass
163.04557029
Charge
0
InChI
InChI=1S/C9H9NS/c1-2-8-4-3-5-9(6-8)10-7-11/h3-6H,2H2,1H3
InChIKey
FRMFJQIVPNSSPX-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1cccc(c1)CC
Isomeric Smiles
c1(cccc(c1)N=C=S)CC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.9530594
LogD (pH = 7.4)
3.953061
Log P
3.953061
Molar Refractivity
52.7631
Polarizability
19.674091
Polar Surface Area
12.36
Rotatable Bonds
2
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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