Molecule

ID:71872

General Information
Structure
Molecular Formula
C₉H₁₀N₄OS
Molecular Mass
222.2669
Exact Mass
222.05753196
Charge
0
InChI
InChI=1S/C9H10N4OS/c1-14-7-5-3-2-4-6(7)8-11-12-9(15)13(8)10/h2-5H,10H2,1H3,(H,12,15)
InChIKey
LIXZCJPZWGBBKO-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1nnc(n1N)S
Isomeric Smiles
n1(c(nnc1c1c(cccc1)OC)S)N
Calculated Properties
JChem
Acid pKa
7.727835
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.57077414
LogD (pH = 7.4)
0.41352627
Log P
0.5732813
Molar Refractivity
74.1717
Polarizability
23.258198
Polar Surface Area
65.96
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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