Molecule

ID:80788

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₄NO₄P
Molecular Mass
457.457521
Exact Mass
457.14429488
Charge
0
InChI
InChI=1S/C27H24NO4P/c1-30-22-15-12-20(13-16-22)27(28-21-14-17-25-26(18-21)32-19-31-25)33(29,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-18,27-28H,19H2,1H3
InChIKey
AUIHVYIYFHYOMV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(P(=O)(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCO2
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OC)Nc1cc2c(cc1)OCO2
Calculated Properties
JChem
Acid pKa
15.286134
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
6.080085
LogD (pH = 7.4)
6.080199
Log P
6.0802
Molar Refractivity
129.2447
Polarizability
50.48373
Polar Surface Area
56.79
Rotatable Bonds
7
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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