Molecule
ID:122781
General Information
Molecular Formula
C₁₁H₁₀N₄OS
Molecular Mass
246.2883
Exact Mass
246.05753196
Charge
0
InChI
InChI=1S/C11H10N4OS/c1-16-6-9-13-10-7-4-2-3-5-8(7)12-11(17)15(10)14-9/h2-5H,6H2,1H3,(H,12,17)
InChIKey
FXPKEYVTMIZJCO-UHFFFAOYSA-N
Canonic Smiles
COCc1nn2c(n1)c1ccccc1nc2S
Isomeric Smiles
n12c(nc(n2)COC)c2c(nc1S)cccc2
Calculated Properties
JChem
Acid pKa
7.7236977
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5354803
LogD (pH = 7.4)
2.3766232
Log P
2.5380082
Molar Refractivity
77.5868
Polarizability
26.464931
Polar Surface Area
52.31
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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