Molecule

ID:30331

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃OS
Molecular Mass
221.27884
Exact Mass
221.06228299
Charge
0
InChI
InChI=1S/C10H11N3OS/c1-13-9(11-12-10(13)15)8(14)7-5-3-2-4-6-7/h2-6,8,14H,1H3,(H,12,15)
InChIKey
PUHARJNOBAHWFF-UHFFFAOYSA-N
Canonic Smiles
OC(c1nnc(n1C)S)c1ccccc1
Isomeric Smiles
c1(n(c(nn1)S)C)C(c1ccccc1)O
Calculated Properties
JChem
Acid pKa
7.694043
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1350216
LogD (pH = 7.4)
0.96746224
Log P
1.1377034
Molar Refractivity
62.1096
Polarizability
23.143827
Polar Surface Area
50.94
Rotatable Bonds
2
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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