Molecule
ID:96304
General Information
Molecular Formula
C₂₇H₂₁ClF₃N₂O₃PS
Molecular Mass
576.9542106
Exact Mass
576.06511251
Charge
0
InChI
InChI=1S/C27H21ClF3N2O3PS/c28-24-17-8-7-16-23(24)25(33-26(38)32-20-11-9-10-19(18-20)27(29,30)31)37(34,35-21-12-3-1-4-13-21)36-22-14-5-2-6-15-22/h1-18,25H,(H2,32,33,38)
InChIKey
RERORRDQAKOOEG-UHFFFAOYSA-N
Canonic Smiles
S=C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)c1ccccc1Cl)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
P(=O)(C(c1ccccc1Cl)NC(=S)Nc1cc(ccc1)C(F)(F)F)(Oc1ccccc1)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
9.312841
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
8.616225
LogD (pH = 7.4)
8.611197
Log P
8.616292
Molar Refractivity
146.8076
Polarizability
55.97423
Polar Surface Area
59.59
Rotatable Bonds
9
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
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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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