Molecule

ID:14837

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂S
Molecular Mass
237.27824
Exact Mass
237.05719761
Charge
0
InChI
InChI=1S/C10H11N3O2S/c1-14-7-2-4-8(5-3-7)15-6-9-12-13-10(11)16-9/h2-5H,6H2,1H3,(H2,11,13)
InChIKey
BVYNFLPAMUDFSH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OCc1nnc(s1)N
Isomeric Smiles
c1(COc2ccc(cc2)OC)nnc(s1)N
Calculated Properties
JChem
Acid pKa
14.093033
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0859113
LogD (pH = 7.4)
1.085913
Log P
1.085913
Molar Refractivity
62.4289
Polarizability
23.066471
Polar Surface Area
70.26
Rotatable Bonds
4
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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