Molecule
ID:96302
General Information
Molecular Formula
C₂₁H₁₉ClFN₂O₃PS
Molecular Mass
464.8773242
Exact Mass
464.05265601
Charge
0
InChI
InChI=1S/C21H19ClFN2O3PS/c1-15(24-21(30)25-16-12-13-20(23)19(22)14-16)29(26,27-17-8-4-2-5-9-17)28-18-10-6-3-7-11-18/h2-15H,1H3,(H2,24,25,30)
InChIKey
BQXDTODOXXDGLL-UHFFFAOYSA-N
Canonic Smiles
S=C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)C)Nc1ccc(c(c1)Cl)F
Isomeric Smiles
P(=O)(C(NC(=S)Nc1ccc(c(c1)Cl)F)C)(Oc1ccccc1)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
9.194006
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
6.206929
LogD (pH = 7.4)
6.2003326
Log P
6.2070155
Molar Refractivity
121.3519
Polarizability
46.939213
Polar Surface Area
59.59
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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