Molecule
ID:80839
General Information
Molecular Formula
C₅₀H₅₈N₄O₄P₂
Molecular Mass
840.967442
Exact Mass
840.39332962
Charge
0
InChI
InChI=1S/C50H58N4O4P2/c1-57-43-29-25-41(26-30-43)49(59(55,45-17-7-3-8-18-45)46-19-9-4-10-20-46)51-33-15-35-53-37-39-54(40-38-53)36-16-34-52-50(42-27-31-44(58-2)32-28-42)60(56,47-21-11-5-12-22-47)48-23-13-6-14-24-48/h3-14,17-32,49-52H,15-16,33-40H2,1-2H3
InChIKey
GFXZFTHULBPRMZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(P(=O)(c1ccccc1)c1ccccc1)NCCCN1CCN(CC1)CCCNC(P(=O)(c1ccccc1)c1ccccc1)c1ccc(cc1)OC
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OC)NCCCN1CCN(CC1)CCCNC(c1ccc(cc1)OC)P(=O)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
3.0086243
LogD (pH = 7.4)
6.7701693
Log P
8.8486
Molar Refractivity
245.6698
Polarizability
97.69944
Polar Surface Area
83.14
Rotatable Bonds
20
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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