Molecule

ID:34156

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃OS
Molecular Mass
247.31612
Exact Mass
247.07793305
Charge
0
InChI
InChI=1S/C12H13N3OS/c1-8-2-4-10(5-3-8)17-7-9-6-11(16)15-12(13)14-9/h2-6H,7H2,1H3,(H3,13,14,15,16)
InChIKey
ITRVQJAEGVOEDT-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)SCc1cc(O)nc(n1)N
Isomeric Smiles
c1(nc(nc(c1)CSc1ccc(cc1)C)N)O
Calculated Properties
JChem
Acid pKa
12.875183
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.826684
LogD (pH = 7.4)
2.8267353
Log P
2.8267374
Molar Refractivity
71.7012
Polarizability
26.525469
Polar Surface Area
72.03
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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