Molecule
ID:80899
General Information
Molecular Formula
C₂₆H₃₀NOPS
Molecular Mass
435.561261
Exact Mass
435.17857222
Charge
0
InChI
InChI=1S/C26H30NOPS/c1-18-19(2)21(4)25(22(5)20(18)3)17-30-26(27-6)29(28,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16H,17H2,1-6H3
InChIKey
MNHPIJZIABAFMF-UHFFFAOYSA-N
Canonic Smiles
C/N=C(/P(=O)(c1ccccc1)c1ccccc1)\SCc1c(C)c(C)c(c(c1C)C)C
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)/C(=N/C)/SCc1c(c(c(c(c1C)C)C)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
8.5356865
LogD (pH = 7.4)
8.539254
Log P
8.5393
Molar Refractivity
132.6983
Polarizability
51.14399
Polar Surface Area
29.43
Rotatable Bonds
6
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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