Molecule

ID:84412

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅ClN₃O₃PS₂
Molecular Mass
403.843961
Exact Mass
402.99809767
Charge
0
InChI
InChI=1S/C14H15ClN3O3PS2/c1-3-19-22(23,20-4-2)21-13-10(9-16)14(24-18-13)17-12-8-6-5-7-11(12)15/h5-8,17H,3-4H2,1-2H3
InChIKey
MFBFEJFCZVSRJA-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1nsc(c1C#N)Nc1ccccc1Cl)OCC
Isomeric Smiles
n1c(c(c(s1)Nc1ccccc1Cl)C#N)OP(=S)(OCC)OCC
Calculated Properties
JChem
Acid pKa
10.942753
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.005354
LogD (pH = 7.4)
5.0052347
Log P
5.005356
Molar Refractivity
99.7915
Polarizability
38.766563
Polar Surface Area
76.4
Rotatable Bonds
8
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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