Molecule

ID:113964

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₂S
Molecular Mass
225.26754
Exact Mass
225.05719761
Charge
0
InChI
InChI=1S/C9H11N3O2S/c1-13-6-3-5-8(4-7(6)14-2)15-9(11-5)12-10/h3-4H,10H2,1-2H3,(H,11,12)
InChIKey
JTAWLKKWAHXULG-UHFFFAOYSA-N
Canonic Smiles
NNc1nc2c(s1)cc(c(c2)OC)OC
Isomeric Smiles
n1c(sc2c1cc(c(c2)OC)OC)NN
Calculated Properties
JChem
Acid pKa
15.679221
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.5336213
LogD (pH = 7.4)
1.5785352
Log P
1.8740219
Molar Refractivity
59.2351
Polarizability
23.21521
Polar Surface Area
69.4
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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