Molecule

ID:80914

General Information
Structure
Molecular Formula
C₂₀H₁₈NPS₂
Molecular Mass
367.467381
Exact Mass
367.06182821
Charge
0
InChI
InChI=1S/C20H18NPS2/c23-20(21-16-17-10-4-1-5-11-17)22(24,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,21,23)
InChIKey
KEFCXEVNGOFPAP-UHFFFAOYSA-N
Canonic Smiles
S=C(P(=S)(c1ccccc1)c1ccccc1)NCc1ccccc1
Isomeric Smiles
P(=S)(c1ccccc1)(c1ccccc1)C(=S)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
11.69497
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
6.045399
LogD (pH = 7.4)
6.0453787
Log P
6.0454
Molar Refractivity
112.1252
Polarizability
44.530224
Polar Surface Area
12.03
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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