Molecule

ID:36131

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂OS
Molecular Mass
272.36534
Exact Mass
272.09833414
Charge
0
InChI
InChI=1S/C15H16N2OS/c16-13-6-8-14(9-7-13)19-11-15(18)17-10-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)
InChIKey
QZVGTHMVJJAQDJ-UHFFFAOYSA-N
Canonic Smiles
O=C(NCc1ccccc1)CSc1ccc(cc1)N
Isomeric Smiles
C(=O)(NCc1ccccc1)CSc1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
15.485396
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.051217
LogD (pH = 7.4)
2.080013
Log P
2.080393
Molar Refractivity
81.081
Polarizability
30.84323
Polar Surface Area
55.12
Rotatable Bonds
5
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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