Molecule

ID:89780

General Information
Structure
Molecular Formula
C₂₆H₂₈FeNP
Molecular Mass
441.325981
Exact Mass
441.13087403
Charge
0
InChI
InChI=1S/C21H23NP.C5H5.Fe/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-5-3-1;/h4-17H,1-3H3;1-5H;/t17-;;/m0../s1
InChIKey
RCAFPSZHKFOLEE-RMRYJAPISA-N
Canonic Smiles
CN([C@H](C1=C([C@H](C=C1)[Fe]C1C=CC=C1)P(c1ccccc1)c1ccccc1)C)C
Isomeric Smiles
N(C)([C@H](C1=C(P(c2ccccc2)c2ccccc2)[C@H](C=C1)[Fe]C1C=CC=C1)C)C
Calculated Properties
JChem
Acid pKa
11.992585
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.3940047
LogD (pH = 7.4)
3.158411
Log P
4.6045
Molar Refractivity
125.7274
Polarizability
50.537292
Polar Surface Area
3.24
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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