Molecule

ID:81986

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂Cl₃N₄PS
Molecular Mass
333.605441
Exact Mass
331.95858707
Charge
0
InChI
InChI=1S/C8H12Cl3N4PS/c9-8(10,11)7-12-1-2-15(7)16(17,13-3-4-13)14-5-6-14/h1-6H2
InChIKey
MJFTWFZZGOVVBT-UHFFFAOYSA-N
Canonic Smiles
ClC(C1=NCCN1P(=S)(N1CC1)N1CC1)(Cl)Cl
Isomeric Smiles
P(=S)(N1C(=NCC1)C(Cl)(Cl)Cl)(N1CC1)N1CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.72627723
LogD (pH = 7.4)
0.7262777
Log P
0.7262777
Molar Refractivity
77.8598
Polarizability
30.497633
Polar Surface Area
21.62
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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