Molecule

ID:27977

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃OS
Molecular Mass
249.332
Exact Mass
249.09358312
Charge
0
InChI
InChI=1S/C12H15N3OS/c1-3-9-4-6-10(7-5-9)16-8-11-13-14-12(17)15(11)2/h4-7H,3,8H2,1-2H3,(H,14,17)
InChIKey
YHIVGGHVQQBYNR-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)OCc1nnc(n1C)S
Isomeric Smiles
n1(c(nnc1COc1ccc(cc1)CC)S)C
Calculated Properties
JChem
Acid pKa
7.5581107
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4897532
LogD (pH = 7.4)
2.2754495
Log P
2.4934158
Molar Refractivity
71.6538
Polarizability
26.807106
Polar Surface Area
39.94
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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