Molecule

ID:52044

General Information
Structure
Molecular Formula
C₁₄H₁₄N₂S
Molecular Mass
242.33936
Exact Mass
242.08776946
Charge
0
InChI
InChI=1S/C14H14N2S/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,15,16,17)
InChIKey
NXCBDDGSOXJEFZ-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccccc1)NCc1ccccc1
Isomeric Smiles
N(C(=S)Nc1ccccc1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
9.495147
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
3.7153869
LogD (pH = 7.4)
3.712128
Log P
3.7154293
Molar Refractivity
77.0979
Polarizability
29.381994
Polar Surface Area
24.06
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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