Molecule

ID:106518

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₀FN₃O₄
Molecular Mass
455.5218032
Exact Mass
455.22203468
Charge
0
InChI
InChI=1S/C25H30FN3O4/c26-18-23(30)21(12-11-19-7-3-1-4-8-19)27-24(31)22(17-20-9-5-2-6-10-20)28-25(32)29-13-15-33-16-14-29/h1-10,21-22H,11-18H2,(H,27,31)(H,28,32)/t21-,22-/m0/s1
InChIKey
AZSXOQSYRMGNPE-VXKWHMMOSA-N
Canonic Smiles
FCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)Cc1ccccc1)CCc1ccccc1
Isomeric Smiles
FCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
Calculated Properties
JChem
Acid pKa
12.399953
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.759613
LogD (pH = 7.4)
2.7596092
Log P
2.759613
Molar Refractivity
122.1833
Polarizability
47.17108
Polar Surface Area
87.74
Rotatable Bonds
10
Lipinski's Rule of Five
true
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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