Molecule

ID:75976

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂OS
Molecular Mass
208.28008
Exact Mass
208.06703401
Charge
0
InChI
InChI=1S/C10H12N2OS/c13-8-9-1-2-11-10(7-9)12-3-5-14-6-4-12/h1-2,7-8H,3-6H2
InChIKey
XESFZSHCANCGBY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccnc(c1)N1CCSCC1
Isomeric Smiles
n1c(cc(cc1)C=O)N1CCSCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4934664
LogD (pH = 7.4)
1.531231
Log P
1.5317359
Molar Refractivity
60.5873
Polarizability
22.165615
Polar Surface Area
33.2
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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