Molecule

ID:52042

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂OS
Molecular Mass
258.33876
Exact Mass
258.08268408
Charge
0
InChI
InChI=1S/C14H14N2OS/c15-14(18)16-12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,15,16,18)
InChIKey
TVUKNBBQSFMNAL-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc(cc1)OCc1ccccc1
Isomeric Smiles
N(C(=S)N)c1ccc(cc1)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
9.563356
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
3.3340464
LogD (pH = 7.4)
3.3312595
Log P
3.3340821
Molar Refractivity
78.6644
Polarizability
30.008432
Polar Surface Area
47.28
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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