Molecule

ID:80906

General Information
Structure
Molecular Formula
C₂₃H₂₄NOPS
Molecular Mass
393.481521
Exact Mass
393.13162202
Charge
0
InChI
InChI=1S/C23H24NOPS/c25-26(17-8-3-1-4-9-17,18-10-5-2-6-11-18)23(27)24-22-15-16-14-21(22)20-13-7-12-19(16)20/h1-11,13,16,19-22H,12,14-15H2,(H,24,27)
InChIKey
YSKJWRGCOCIJFA-UHFFFAOYSA-N
Canonic Smiles
S=C(P(=O)(c1ccccc1)c1ccccc1)NC1CC2CC1C1C2CC=C1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)NC1C2C3C=CCC3C(C1)C2
Calculated Properties
JChem
Acid pKa
10.653158
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.2457805
LogD (pH = 7.4)
5.2455583
Log P
5.2458
Molar Refractivity
116.1655
Polarizability
45.78945
Polar Surface Area
29.1
Rotatable Bonds
4
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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