Molecule

ID:12825

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃OS
Molecular Mass
221.27884
Exact Mass
221.06228299
Charge
0
InChI
InChI=1S/C10H11N3OS/c1-4-3-5(2)13-10-6(4)7(11)8(15-10)9(12)14/h3H,11H2,1-2H3,(H2,12,14)
InChIKey
SDMLKCQDZJOSDN-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(n1)sc(c2N)C(=O)N
Isomeric Smiles
c12c(c(cc(n1)C)C)c(c(s2)C(=O)N)N
Calculated Properties
JChem
Acid pKa
15.234578
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.447945
LogD (pH = 7.4)
1.4480048
Log P
1.4480056
Molar Refractivity
60.3894
Polarizability
22.453974
Polar Surface Area
82.0
Rotatable Bonds
1
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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