Molecule

ID:84142

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀ClN₂O₃PS
Molecular Mass
446.886861
Exact Mass
446.06207782
Charge
0
InChI
InChI=1S/C21H20ClN2O3PS/c1-16(23-21(29)24-18-14-12-17(22)13-15-18)28(25,26-19-8-4-2-5-9-19)27-20-10-6-3-7-11-20/h2-16H,1H3,(H2,23,24,29)
InChIKey
JGWVBCLGDVDBLN-UHFFFAOYSA-N
Canonic Smiles
S=C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)C)Nc1ccc(cc1)Cl
Isomeric Smiles
P(=O)(C(NC(=S)Nc1ccc(cc1)Cl)C)(Oc1ccccc1)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
9.380822
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
6.059988
LogD (pH = 7.4)
6.055685
Log P
6.060045
Molar Refractivity
121.1355
Polarizability
47.22292
Polar Surface Area
59.59
Rotatable Bonds
7
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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