Molecule

ID:101922

General Information
Structure
MolImage
Molecular Formula
C₉H₉NS
Molecular Mass
163.23946
Exact Mass
163.04557029
Charge
0
InChI
InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3
InChIKey
QQCJPTVZIZVKEZ-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccccc1)N=C=S
Isomeric Smiles
C(=NC(c1ccccc1)C)=S
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2106981
LogD (pH = 7.4)
3.2106981
Log P
3.2106981
Molar Refractivity
50.3605
Polarizability
19.775917
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
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Molecule Details
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References
Bioactivity
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