Molecule

ID:71844

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄OS
Molecular Mass
222.2669
Exact Mass
222.05753196
Charge
0
InChI
InChI=1S/C9H10N4OS/c10-13-8(11-12-9(13)15)6-14-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,12,15)
InChIKey
PKDBJOGLFPYJRY-UHFFFAOYSA-N
Canonic Smiles
Nn1c(COc2ccccc2)nnc1S
Isomeric Smiles
n1(c(nnc1COc1ccccc1)S)N
Calculated Properties
JChem
Acid pKa
7.457259
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.34152916
LogD (pH = 7.4)
0.08684287
Log P
0.3461506
Molar Refractivity
63.0097
Polarizability
22.592123
Polar Surface Area
65.96
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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