Molecule

ID:12969

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃OS
Molecular Mass
245.30024
Exact Mass
245.06228299
Charge
0
InChI
InChI=1S/C12H11N3OS/c16-12-14-10-4-3-8(6-11(10)15-12)13-7-9-2-1-5-17-9/h1-6,13H,7H2,(H2,14,15,16)
InChIKey
IMRKTPVKHSGJLY-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2c([nH]1)cc(cc2)NCc1cccs1
Isomeric Smiles
c12c(ccc(c1)NCc1sccc1)[nH]c(=O)[nH]2
Calculated Properties
JChem
Acid pKa
12.904899
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
2.2536879
LogD (pH = 7.4)
2.2555172
Log P
2.255542
Molar Refractivity
71.6911
Polarizability
25.001055
Polar Surface Area
53.16
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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