Molecule

ID:136247

General Information
Structure
MolImage
Molecular Formula
C₄₄H₄₄N₂P₂
Molecular Mass
662.781082
Exact Mass
662.29797268
Charge
0
InChI
InChI=1S/C44H44N2P2/c1-5-21-37(22-6-1)47(38-23-7-2-8-24-38)43-31-17-13-19-35(43)33-45-41-29-15-16-30-42(41)46-34-36-20-14-18-32-44(36)48(39-25-9-3-10-26-39)40-27-11-4-12-28-40/h1-14,17-28,31-32,41-42,45-46H,15-16,29-30,33-34H2/t41-,42-/m1/s1
InChIKey
OBHPYVNBXWUKNY-NCRNUEESSA-N
Canonic Smiles
C1CC[C@H]([C@@H](C1)NCc1ccccc1P(c1ccccc1)c1ccccc1)NCc1ccccc1P(c1ccccc1)c1ccccc1
Isomeric Smiles
c1ccc(cc1)P(c1ccccc1)c1ccccc1CN[C@@H]1CCCC[C@H]1NCc1ccccc1P(c1ccccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.8212757
LogD (pH = 7.4)
8.305082
Log P
10.3458
Molar Refractivity
203.8562
Polarizability
80.99137
Polar Surface Area
24.06
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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