Molecule

ID:80794

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀NO₃P
Molecular Mass
365.362161
Exact Mass
365.11808014
Charge
0
InChI
InChI=1S/C21H20NO3P/c1-16(23)22-18-14-12-17(13-15-18)21(24)26(25,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,21,24H,1H3,(H,22,23)
InChIKey
KQZJVWFLFGVGJU-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)C(P(=O)(c1ccccc1)c1ccccc1)O
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)NC(=O)C)O
Calculated Properties
JChem
Acid pKa
12.70516
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7883
LogD (pH = 7.4)
3.788298
Log P
3.7883
Molar Refractivity
103.8871
Polarizability
40.262096
Polar Surface Area
66.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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