Molecule

ID:18355

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂S
Molecular Mass
237.27824
Exact Mass
237.05719761
Charge
0
InChI
InChI=1S/C10H11N3O2S/c1-14-7-3-6(4-8(5-7)15-2)9-12-13-10(11)16-9/h3-5H,1-2H3,(H2,11,13)
InChIKey
WRRNOBVWBNAGMH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1)OC)c1nnc(s1)N
Isomeric Smiles
s1c(nnc1N)c1cc(cc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
14.792853
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3130378
LogD (pH = 7.4)
1.3130436
Log P
1.3130437
Molar Refractivity
73.5909
Polarizability
23.718678
Polar Surface Area
70.26
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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