Molecule

ID:52036

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂OS
Molecular Mass
256.32288
Exact Mass
256.06703401
Charge
0
InChI
InChI=1S/C14H12N2OS/c17-13(11-7-3-1-4-8-11)16-14(18)15-12-9-5-2-6-10-12/h1-10H,(H2,15,16,17,18)
InChIKey
GVHZQIIMGRLFMX-UHFFFAOYSA-N
Canonic Smiles
S=C(NC(=O)c1ccccc1)Nc1ccccc1
Isomeric Smiles
N(C(=S)Nc1ccccc1)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.5501924
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
3.3506117
LogD (pH = 7.4)
2.409611
Log P
3.610063
Molar Refractivity
77.825
Polarizability
29.183657
Polar Surface Area
41.13
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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