Molecule

ID:16519

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃OS
Molecular Mass
221.27884
Exact Mass
221.06228299
Charge
0
InChI
InChI=1S/C10H11N3OS/c1-14-8-5-3-2-4-7(8)6-9-12-13-10(11)15-9/h2-5H,6H2,1H3,(H2,11,13)
InChIKey
GJXNLMJPQNHNDL-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1Cc1nnc(s1)N
Isomeric Smiles
c1(c(cccc1)OC)Cc1nnc(s1)N
Calculated Properties
JChem
Acid pKa
14.843167
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4033353
LogD (pH = 7.4)
1.403349
Log P
1.4033493
Molar Refractivity
61.1887
Polarizability
22.271254
Polar Surface Area
61.03
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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