Molecule

ID:106522

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₇FN₂O₄
Molecular Mass
462.5126832
Exact Mass
462.19548557
Charge
0
InChI
InChI=1S/C27H27FN2O4/c28-18-25(31)23(16-20-10-4-1-5-11-20)29-26(32)24(17-21-12-6-2-7-13-21)30-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,29,32)(H,30,33)/t23-,24-/m0/s1
InChIKey
CAILNONEKASNSH-ZEQRLZLVSA-N
Canonic Smiles
FCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1
Isomeric Smiles
FCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.203494
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.7635026
LogD (pH = 7.4)
4.7634964
Log P
4.7635026
Molar Refractivity
126.2739
Polarizability
48.956646
Polar Surface Area
84.5
Rotatable Bonds
12
Lipinski's Rule of Five
true
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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