Molecule

ID:4240

General Information
Structure
Molecular Formula
C₂₈H₂₅FN₂O₄
Molecular Mass
472.5075032
Exact Mass
472.17983551
Charge
0
InChI
InChI=1S/C28H25FN2O4/c29-23-18-26(31-17-16-25(32)30-27(31)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2,(H,30,32,33)/t23-,24+,26+/m0/s1
InChIKey
GJNIPWYJQUGERM-BFLUCZKCSA-N
Canonic Smiles
F[C@H]1C[C@@H](O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O
Isomeric Smiles
F[C@H]1C[C@H](n2c(=O)[nH]c(=O)cc2)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.455743
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.176522
LogD (pH = 7.4)
5.1728096
Log P
5.1765695
Molar Refractivity
129.1642
Polarizability
49.705944
Polar Surface Area
67.87
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.3
LOG S
-5.61
Solubility (Water)
1.17e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation