Molecule

ID:4945

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₆FNO₄
Molecular Mass
399.4552432
Exact Mass
399.18458654
Charge
0
InChI
InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m0/s1
InChIKey
AANFHDFOMFRLLR-IBGZPJMESA-N
Canonic Smiles
O[C@@H](c1ccc2c(c1)C(C)(C)CCC2(C)C)C(=O)Nc1ccc(cc1F)C(=O)O
Isomeric Smiles
c1(cc(ccc1NC(=O)[C@H](c1cc2c(cc1)C(CCC2(C)C)(C)C)O)C(=O)O)F
Calculated Properties
JChem
Acid pKa
3.8707235
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.1228826
LogD (pH = 7.4)
1.528267
Log P
4.756809
Molar Refractivity
109.9833
Polarizability
41.26864
Polar Surface Area
86.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.55
LOG S
-5.54
Solubility (Water)
1.16e-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