Molecule

ID:136810

General Information
Structure
MolImage
Molecular Formula
C₃₆H₃₀N₂O₂P₂
Molecular Mass
584.583122
Exact Mass
584.17825147
Charge
0
InChI
InChI=1S/C36H30N2O2P2/c39-37(41(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)38(40)42(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H
InChIKey
CBXCZAWMQUXOHX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=P(c1ccccc1)(c1ccccc1)c1ccccc1)[N+](=P(c1ccccc1)(c1ccccc1)c1ccccc1)[O-]
Isomeric Smiles
c1ccc(cc1)P(=[N+]([N+](=P(c1ccccc1)(c1ccccc1)c1ccccc1)[O-])[O-])(c1ccccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
9.368179
LogD (pH = 7.4)
9.404225
Log P
9.4048
Molar Refractivity
171.1316
Polarizability
67.669334
Polar Surface Area
57.5
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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