Molecule

ID:52041

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃OS
Molecular Mass
273.3534
Exact Mass
273.09358312
Charge
0
InChI
InChI=1S/C14H15N3OS/c15-17-14(19)16-12-6-8-13(9-7-12)18-10-11-4-2-1-3-5-11/h1-9H,10,15H2,(H2,16,17,19)
InChIKey
SSEUFZMKDSZKBU-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1ccc(cc1)OCc1ccccc1
Isomeric Smiles
NNC(=S)Nc1ccc(cc1)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
9.50485
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
3.0312383
LogD (pH = 7.4)
3.034298
Log P
3.0376065
Molar Refractivity
83.1485
Polarizability
31.43038
Polar Surface Area
59.31
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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