Molecule

ID:40942

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃OS
Molecular Mass
245.30024
Exact Mass
245.06228299
Charge
0
InChI
InChI=1S/C12H11N3OS/c1-15-11(13)9(7-14-12(15)17)10(16)8-5-3-2-4-6-8/h2-7H,13H2,1H3
InChIKey
VAEFXRDLMYHPSY-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cnc(=S)n(c1N)C)c1ccccc1
Isomeric Smiles
c1(c(n(c(=S)nc1)C)N)C(=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3065152
LogD (pH = 7.4)
1.3074106
Log P
1.307422
Molar Refractivity
80.7938
Polarizability
26.910425
Polar Surface Area
58.69
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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