Molecule

ID:111027

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅N₂O₅P
Molecular Mass
404.396661
Exact Mass
404.15010854
Charge
0
InChI
InChI=1S/C20H25N2O5P/c1-3-13-12-22-9-7-14(13)10-19(22)20(27-28(23,24)25)16-6-8-21-18-5-4-15(26-2)11-17(16)18/h3-6,8,11,13-14,19-20H,1,7,9-10,12H2,2H3,(H2,23,24,25)
InChIKey
UMSGSCJRHFTEGZ-UHFFFAOYSA-N
Canonic Smiles
C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)OP(=O)(O)O
Isomeric Smiles
COc1ccc2nccc(C(OP(=O)(O)O)C3CC4CCN3CC4C=C)c2c1
Calculated Properties
JChem
Acid pKa
1.4374192
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.8522328
LogD (pH = 7.4)
-0.054708768
Log P
0.84980786
Molar Refractivity
105.5665
Polarizability
42.55419
Polar Surface Area
92.12
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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