Molecule

ID:52043

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂S
Molecular Mass
270.39252
Exact Mass
270.11906959
Charge
0
InChI
InChI=1S/C16H18N2S/c19-16(18-13-15-9-5-2-6-10-15)17-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H2,17,18,19)
InChIKey
APEFIYZNULXWMO-UHFFFAOYSA-N
Canonic Smiles
S=C(NCc1ccccc1)NCCc1ccccc1
Isomeric Smiles
N(C(=S)NCCc1ccccc1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
12.270223
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
3.7109923
LogD (pH = 7.4)
3.7109866
Log P
3.7109952
Molar Refractivity
84.9071
Polarizability
33.07962
Polar Surface Area
24.06
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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