Molecule

ID:136221

General Information
Structure
Molecular Formula
C₂₈H₂₈NOPS
Molecular Mass
457.566781
Exact Mass
457.16292215
Charge
0
InChI
InChI=1S/C28H28NOPS/c1-23(2)22-32(30,26-18-10-5-11-19-26)29-27-20-12-13-21-28(27)31(24-14-6-3-7-15-24)25-16-8-4-9-17-25/h3-21,23H,22H2,1-2H3/t32-/m1/s1
InChIKey
OSFUWEWCAFEOJO-JGCGQSQUSA-N
Canonic Smiles
CC(C[S@@](=Nc1ccccc1P(c1ccccc1)c1ccccc1)(=O)c1ccccc1)C
Isomeric Smiles
CC(C)C[S@@](=Nc1ccccc1P(c1ccccc1)c1ccccc1)(=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.742386
LogD (pH = 7.4)
7.7423997
Log P
7.7424
Molar Refractivity
138.0333
Polarizability
54.03498
Polar Surface Area
29.43
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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