Molecule

ID:83256

General Information
Structure
Molecular Formula
C₂₂H₂₀NOPS
Molecular Mass
377.439061
Exact Mass
377.1003219
Charge
0
InChI
InChI=1S/C22H20NOPS/c24-25(20-10-3-1-4-11-20,21-12-5-2-6-13-21)22(26)23-19-15-14-17-8-7-9-18(17)16-19/h1-6,10-16H,7-9H2,(H,23,26)
InChIKey
WSCIBSUXBQHWJH-UHFFFAOYSA-N
Canonic Smiles
S=C(P(=O)(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)CCC2
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1cc2c(cc1)CCC2
Calculated Properties
JChem
Acid pKa
5.397508
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
6.1773376
LogD (pH = 7.4)
5.0467486
Log P
6.5196
Molar Refractivity
113.9613
Polarizability
44.043644
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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