Molecule

ID:116459

General Information
Structure
Molecular Formula
C₁₀H₁₂N₂O₂S
Molecular Mass
224.27948
Exact Mass
224.06194863
Charge
0
InChI
InChI=1S/C10H12N2O2S/c11-10(12)15-6-7-5-13-8-3-1-2-4-9(8)14-7/h1-4,7H,5-6H2,(H3,11,12)
InChIKey
YNHSHETUOFYTPN-UHFFFAOYSA-N
Canonic Smiles
NC(=N)SCC1COc2c(O1)cccc2
Isomeric Smiles
O1c2c(OCC1CSC(=N)N)cccc2
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.8860829
LogD (pH = 7.4)
-0.81540453
Log P
1.5283955
Molar Refractivity
69.8991
Polarizability
23.279015
Polar Surface Area
68.33
Rotatable Bonds
3
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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