Molecule

ID:45387

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂OS
Molecular Mass
232.30148
Exact Mass
232.06703401
Charge
0
InChI
InChI=1S/C12H12N2OS/c1-8-4-5-9(7-10(8)13)14-12(15)11-3-2-6-16-11/h2-7H,13H2,1H3,(H,14,15)
InChIKey
MOENHNIOLUQALG-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccs1)Nc1ccc(c(c1)N)C
Isomeric Smiles
C(=O)(c1sccc1)Nc1cc(c(cc1)C)N
Calculated Properties
JChem
Acid pKa
12.066496
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6573985
LogD (pH = 7.4)
2.6624336
Log P
2.6625075
Molar Refractivity
68.223
Polarizability
24.512983
Polar Surface Area
55.12
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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