Molecule

ID:80784

General Information
Structure
Molecular Formula
C₂₇H₂₆NO₃P
Molecular Mass
443.474001
Exact Mass
443.16503033
Charge
0
InChI
InChI=1S/C27H26NO3P/c1-30-23-17-13-21(14-18-23)27(28-22-15-19-24(31-2)20-16-22)32(29,25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-20,27-28H,1-2H3
InChIKey
FJMVHEKYUHXPBR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(P(=O)(c1ccccc1)c1ccccc1)c1ccc(cc1)OC
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OC)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
16.151775
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
6.1427765
LogD (pH = 7.4)
6.1431947
Log P
6.1432
Molar Refractivity
129.941
Polarizability
50.558403
Polar Surface Area
47.56
Rotatable Bonds
8
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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